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

C31H24ClNO5 — CID 162354337

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 Name: ethyl 2-[3-[7-chloro-6-[4-(2,6-dihydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate
• PubChem CID: 162354337
• Molecular Formula: C31H24ClNO5
• Molecular Weight: 525.99 g/mol
• Exact Mass: 525.13
• IUPAC Name: ethyl 2-[3-[7-chloro-6-[4-(2,6-dihydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate
• SMILES: CCOC(=O)Cc1cccc(-c2cc3cc(-c4ccc(-c5c(O)cccc5O)cc4)c(Cl)cc3[nH]c2=O)c1
• InChI: 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)
• InChIKey: OKQQZEGOGXNGHV-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 99.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.99
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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).