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164256453 molecular structure
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1-(3,4-dimethoxybenzoyl)-2,2,4-trimethyl-1,2-dihydroquinolin-6-yl 3,4-dimethoxybenzoate

ChemBase ID: 200543
Molecular Formular: C30H31NO7
Molecular Mass: 517.56964
Monoisotopic Mass: 517.21005234
SMILES and InChIs

SMILES:
N1(c2c(C(=CC1(C)C)C)cc(OC(=O)c1cc(c(cc1)OC)OC)cc2)C(=O)c1cc(c(cc1)OC)OC
Canonical SMILES:
COc1cc(ccc1OC)C(=O)Oc1ccc2c(c1)C(=CC(N2C(=O)c1ccc(c(c1)OC)OC)(C)C)C
InChI:
InChI=1S/C30H31NO7/c1-18-17-30(2,3)31(28(32)19-8-12-24(34-4)26(14-19)36-6)23-11-10-21(16-22(18)23)38-29(33)20-9-13-25(35-5)27(15-20)37-7/h8-17H,1-7H3
InChIKey:
AJLDQSQEAKAHRA-UHFFFAOYSA-N

Cite this record

CBID:200543 http://www.chembase.cn/molecule-200543.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,4-dimethoxybenzoyl)-2,2,4-trimethyl-1,2-dihydroquinolin-6-yl 3,4-dimethoxybenzoate
IUPAC Traditional name
1-(3,4-dimethoxybenzoyl)-2,2,4-trimethylquinolin-6-yl 3,4-dimethoxybenzoate
PubChem SID
164256453
PubChem CID
1758138

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1758138 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.3176365  LogD (pH = 7.4) 5.3176365 
Log P 5.3176365  Molar Refractivity 144.5753 cm3
Polarizability 55.314194 Å3 Polar Surface Area 83.53 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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