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

C31H24ClNO4 — CID 162354359

IUPACethyl 2-[3-[7-chloro-6-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(-c2cc3cc(-c4ccc(-c5ccccc5O)cc4)c(Cl)cc3[nH]c2=O)c1
InChIInChI=1S/C31H24ClNO4/c1-2-37-30(35)15-19-6-5-7-22(14-19)26-17-23-16-25(27(32)18-28(23)33-31(26)36)21-12-10-20(11-13-21)24-8-3-4-9-29(24)34/h3-14,16-18,34H,2,15H2,1H3,(H,33,36)
InChIKeyITNUUNGXOSUFGR-UHFFFAOYSA-N
MW509.99 g/mol
LogP6.99
Rot. Bonds6

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

ethyl 2-[3-[7-chloro-6-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate (PubChem CID 162354359) has the molecular formula C31H24ClNO4 and a molecular weight of 509.99 g/mol. Its IUPAC name is ethyl 2-[3-[7-chloro-6-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[7-chloro-6-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate
PubChem CID162354359
Molecular FormulaC31H24ClNO4
Molecular Weight509.99 g/mol
Exact Mass509.14
IUPAC Nameethyl 2-[3-[7-chloro-6-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(-c2cc3cc(-c4ccc(-c5ccccc5O)cc4)c(Cl)cc3[nH]c2=O)c1
InChIInChI=1S/C31H24ClNO4/c1-2-37-30(35)15-19-6-5-7-22(14-19)26-17-23-16-25(27(32)18-28(23)33-31(26)36)21-12-10-20(11-13-21)24-8-3-4-9-29(24)34/h3-14,16-18,34H,2,15H2,1H3,(H,33,36)
InChIKeyITNUUNGXOSUFGR-UHFFFAOYSA-N
XLogP6.99
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.99
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[7-chloro-6-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[7-chloro-6-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate (CID 162354359) is ethyl 2-[3-[7-chloro-6-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[7-chloro-6-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[7-chloro-6-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate is CCOC(=O)Cc1cccc(-c2cc3cc(-c4ccc(-c5ccccc5O)cc4)c(Cl)cc3[nH]c2=O)c1.
What is the InChIKey of ethyl 2-[3-[7-chloro-6-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate?
The InChIKey is ITNUUNGXOSUFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClNO4/c1-2-37-30(35)15-19-6-5-7-22(14-19)26-17-23-16-25(27(32)18-28(23)33-31(26)36)21-12-10-20(11-13-21)24-8-3-4-9-29(24)34/h3-14,16-18,34H,2,15H2,1H3,(H,33,36).
What are the key properties of ethyl 2-[3-[7-chloro-6-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate?
ethyl 2-[3-[7-chloro-6-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate has a molecular weight of 509.99 g/mol, XLogP of 6.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[7-chloro-6-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate is sourced from PubChem (CID 162354359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).