2-[3-[7-chloro-6-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]-5-methylphenyl]acetic acid

C30H22ClNO4 — CID 162354302

IUPAC2-[3-[7-chloro-6-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]-5-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(-c2cc3cc(-c4ccc(-c5ccccc5O)cc4)c(Cl)cc3[nH]c2=O)c1
InChIInChI=1S/C30H22ClNO4/c1-17-10-18(13-29(34)35)12-21(11-17)25-15-22-14-24(26(31)16-27(22)32-30(25)36)20-8-6-19(7-9-20)23-4-2-3-5-28(23)33/h2-12,14-16,33H,13H2,1H3,(H,32,36)(H,34,35)
InChIKeyFONIQZZNFASKLF-UHFFFAOYSA-N
MW495.96 g/mol
LogP6.82
Rot. Bonds5

About 2-[3-[7-chloro-6-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]-5-methylphenyl]acetic acid

2-[3-[7-chloro-6-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]-5-methylphenyl]acetic acid (PubChem CID 162354302) has the molecular formula C30H22ClNO4 and a molecular weight of 495.96 g/mol. Its IUPAC name is 2-[3-[7-chloro-6-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]-5-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[7-chloro-6-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]-5-methylphenyl]acetic acid
PubChem CID162354302
Molecular FormulaC30H22ClNO4
Molecular Weight495.96 g/mol
Exact Mass495.12
IUPAC Name2-[3-[7-chloro-6-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]-5-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(-c2cc3cc(-c4ccc(-c5ccccc5O)cc4)c(Cl)cc3[nH]c2=O)c1
InChIInChI=1S/C30H22ClNO4/c1-17-10-18(13-29(34)35)12-21(11-17)25-15-22-14-24(26(31)16-27(22)32-30(25)36)20-8-6-19(7-9-20)23-4-2-3-5-28(23)33/h2-12,14-16,33H,13H2,1H3,(H,32,36)(H,34,35)
InChIKeyFONIQZZNFASKLF-UHFFFAOYSA-N
XLogP6.82
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.96
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-chloro-6-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]-5-methylphenyl]acetic acid?
The IUPAC name of 2-[3-[7-chloro-6-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]-5-methylphenyl]acetic acid (CID 162354302) is 2-[3-[7-chloro-6-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]-5-methylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[7-chloro-6-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]-5-methylphenyl]acetic acid?
The canonical SMILES for 2-[3-[7-chloro-6-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]-5-methylphenyl]acetic acid is Cc1cc(CC(=O)O)cc(-c2cc3cc(-c4ccc(-c5ccccc5O)cc4)c(Cl)cc3[nH]c2=O)c1.
What is the InChIKey of 2-[3-[7-chloro-6-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]-5-methylphenyl]acetic acid?
The InChIKey is FONIQZZNFASKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClNO4/c1-17-10-18(13-29(34)35)12-21(11-17)25-15-22-14-24(26(31)16-27(22)32-30(25)36)20-8-6-19(7-9-20)23-4-2-3-5-28(23)33/h2-12,14-16,33H,13H2,1H3,(H,32,36)(H,34,35).
What are the key properties of 2-[3-[7-chloro-6-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]-5-methylphenyl]acetic acid?
2-[3-[7-chloro-6-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]-5-methylphenyl]acetic acid has a molecular weight of 495.96 g/mol, XLogP of 6.82, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7-chloro-6-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]-5-methylphenyl]acetic acid is sourced from PubChem (CID 162354302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).