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147489-06-3 molecular structure
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tert-butyl 2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

ChemBase ID: 289138
Molecular Formular: C32H36FNO4
Molecular Mass: 517.6309432
Monoisotopic Mass: 517.26283686
SMILES and InChIs

SMILES:
O=C(OC(C)(C)C)C[C@@H]1OC(C)(O[C@@H](C1)/C=C/c1c(c2ccc(F)cc2)c2ccccc2nc1C1CC1)C
Canonical SMILES:
O=C(OC(C)(C)C)C[C@H]1C[C@@H](/C=C/c2c(nc3c(c2c2ccc(cc2)F)cccc3)C2CC2)OC(O1)(C)C
InChI:
InChI=1S/C32H36FNO4/c1-31(2,3)38-28(35)19-24-18-23(36-32(4,5)37-24)16-17-26-29(20-12-14-22(33)15-13-20)25-8-6-7-9-27(25)34-30(26)21-10-11-21/h6-9,12-17,21,23-24H,10-11,18-19H2,1-5H3/b17-16+/t23-,24-/m1/s1
InChIKey:
GTJPCLUSFUIHTP-KAAYJFPCSA-N

Cite this record

CBID:289138 http://www.chembase.cn/molecule-289138.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
IUPAC Traditional name
tert-butyl 2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
Synonyms
t-Butyl (3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-isopropylidenedioxy-6-heptenoate
CAS Number
147489-06-3
MDL Number
MFCD12911897
PubChem SID
180674669
PubChem CID
11060359

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD216646 Please log in.
Data Source Data ID
PubChem 11060359 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.7136807  LogD (pH = 7.4) 6.780305 
Log P 6.781226  Molar Refractivity 146.5209 cm3
Polarizability 59.305325 Å3 Polar Surface Area 57.65 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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