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68016-05-7 molecular structure
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4-[2-(5-carbamoyl-2-methoxyphenyl)diazen-1-yl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide

ChemBase ID: 798213
Molecular Formular: C25H20N4O4
Molecular Mass: 440.4507
Monoisotopic Mass: 440.14845514
SMILES and InChIs

SMILES:
c1cc2c(cc1)c(c(c(c2)C(=O)Nc1ccccc1)O)N=Nc1c(ccc(c1)C(=O)N)OC
Canonical SMILES:
COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1)C(=O)N
InChI:
InChI=1S/C25H20N4O4/c1-33-21-12-11-16(24(26)31)14-20(21)28-29-22-18-10-6-5-7-15(18)13-19(23(22)30)25(32)27-17-8-3-2-4-9-17/h2-14,30H,1H3,(H2,26,31)(H,27,32)
InChIKey:
ZWPGSNPNNSTONK-UHFFFAOYSA-N

Cite this record

CBID:798213 http://www.chembase.cn/molecule-798213.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-(5-carbamoyl-2-methoxyphenyl)diazen-1-yl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide
IUPAC Traditional name
4-[2-(5-carbamoyl-2-methoxyphenyl)diazen-1-yl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide
Synonyms
4-((5-(carbamoyl)-2-methoxyphenyl)azo)-3-hydroxy-n-phenylNaphthalene-2-carboxamide
CAS Number
68016-05-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10616 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10616 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.354475  H Acceptors
H Donor LogD (pH = 5.5) 4.849898 
LogD (pH = 7.4) 4.849428  Log P 4.8499045 
Molar Refractivity 129.8832 cm3 Polarizability 47.636288 Å3
Polar Surface Area 126.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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