ethyl 2-[3-[7-chloro-6-[4-(2,6-dihydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate

C31H24ClNO5 — CID 162354337

IUPACethyl 2-[3-[7-chloro-6-[4-(2,6-dihydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(-c2cc3cc(-c4ccc(-c5c(O)cccc5O)cc4)c(Cl)cc3[nH]c2=O)c1
InChIInChI=1S/C31H24ClNO5/c1-2-38-29(36)14-18-5-3-6-21(13-18)24-16-22-15-23(25(32)17-26(22)33-31(24)37)19-9-11-20(12-10-19)30-27(34)7-4-8-28(30)35/h3-13,15-17,34-35H,2,14H2,1H3,(H,33,37)
InChIKeyOKQQZEGOGXNGHV-UHFFFAOYSA-N
MW525.99 g/mol
LogP6.70
Rot. Bonds6

About ethyl 2-[3-[7-chloro-6-[4-(2,6-dihydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate

ethyl 2-[3-[7-chloro-6-[4-(2,6-dihydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate (PubChem CID 162354337) has the molecular formula C31H24ClNO5 and a molecular weight of 525.99 g/mol. Its IUPAC name is ethyl 2-[3-[7-chloro-6-[4-(2,6-dihydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[7-chloro-6-[4-(2,6-dihydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate
PubChem CID162354337
Molecular FormulaC31H24ClNO5
Molecular Weight525.99 g/mol
Exact Mass525.13
IUPAC Nameethyl 2-[3-[7-chloro-6-[4-(2,6-dihydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(-c2cc3cc(-c4ccc(-c5c(O)cccc5O)cc4)c(Cl)cc3[nH]c2=O)c1
InChIInChI=1S/C31H24ClNO5/c1-2-38-29(36)14-18-5-3-6-21(13-18)24-16-22-15-23(25(32)17-26(22)33-31(24)37)19-9-11-20(12-10-19)30-27(34)7-4-8-28(30)35/h3-13,15-17,34-35H,2,14H2,1H3,(H,33,37)
InChIKeyOKQQZEGOGXNGHV-UHFFFAOYSA-N
XLogP6.70
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.99
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[7-chloro-6-[4-(2,6-dihydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[7-chloro-6-[4-(2,6-dihydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate (CID 162354337) is ethyl 2-[3-[7-chloro-6-[4-(2,6-dihydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[7-chloro-6-[4-(2,6-dihydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[7-chloro-6-[4-(2,6-dihydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate is CCOC(=O)Cc1cccc(-c2cc3cc(-c4ccc(-c5c(O)cccc5O)cc4)c(Cl)cc3[nH]c2=O)c1.
What is the InChIKey of ethyl 2-[3-[7-chloro-6-[4-(2,6-dihydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate?
The InChIKey is OKQQZEGOGXNGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClNO5/c1-2-38-29(36)14-18-5-3-6-21(13-18)24-16-22-15-23(25(32)17-26(22)33-31(24)37)19-9-11-20(12-10-19)30-27(34)7-4-8-28(30)35/h3-13,15-17,34-35H,2,14H2,1H3,(H,33,37).
What are the key properties of ethyl 2-[3-[7-chloro-6-[4-(2,6-dihydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate?
ethyl 2-[3-[7-chloro-6-[4-(2,6-dihydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate has a molecular weight of 525.99 g/mol, XLogP of 6.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[7-chloro-6-[4-(2,6-dihydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate is sourced from PubChem (CID 162354337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).