ethyl 3-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)benzoate

C24H18ClNO3 — CID 59654994

IUPACethyl 3-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)benzoate
SMILESCCOC(=O)c1cccc(-c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)c1
InChIInChI=1S/C24H18ClNO3/c1-2-29-24(28)17-10-6-9-16(13-17)22-21(15-7-4-3-5-8-15)19-14-18(25)11-12-20(19)26-23(22)27/h3-14H,2H2,1H3,(H,26,27)
InChIKeyPMAWCMKJFLZXNF-UHFFFAOYSA-N
MW403.87 g/mol
LogP5.69
Rot. Bonds4

About ethyl 3-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)benzoate

ethyl 3-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)benzoate (PubChem CID 59654994) has the molecular formula C24H18ClNO3 and a molecular weight of 403.87 g/mol. Its IUPAC name is ethyl 3-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)benzoate
PubChem CID59654994
Molecular FormulaC24H18ClNO3
Molecular Weight403.87 g/mol
Exact Mass403.10
IUPAC Nameethyl 3-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)benzoate
SMILESCCOC(=O)c1cccc(-c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)c1
InChIInChI=1S/C24H18ClNO3/c1-2-29-24(28)17-10-6-9-16(13-17)22-21(15-7-4-3-5-8-15)19-14-18(25)11-12-20(19)26-23(22)27/h3-14H,2H2,1H3,(H,26,27)
InChIKeyPMAWCMKJFLZXNF-UHFFFAOYSA-N
XLogP5.69
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.87
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)benzoate?
The IUPAC name of ethyl 3-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)benzoate (CID 59654994) is ethyl 3-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)benzoate.
What is the SMILES notation for ethyl 3-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)benzoate?
The canonical SMILES for ethyl 3-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)benzoate is CCOC(=O)c1cccc(-c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)c1.
What is the InChIKey of ethyl 3-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)benzoate?
The InChIKey is PMAWCMKJFLZXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO3/c1-2-29-24(28)17-10-6-9-16(13-17)22-21(15-7-4-3-5-8-15)19-14-18(25)11-12-20(19)26-23(22)27/h3-14H,2H2,1H3,(H,26,27).
What are the key properties of ethyl 3-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)benzoate?
ethyl 3-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)benzoate has a molecular weight of 403.87 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)benzoate is sourced from PubChem (CID 59654994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).