methyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate

C24H18ClNO3 — CID 59846155

IUPACmethyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(Cc2ccccc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C24H18ClNO3/c1-29-24(28)22-20(14-16-8-4-2-5-9-16)23(27)19-13-12-17(25)15-21(19)26(22)18-10-6-3-7-11-18/h2-13,15H,14H2,1H3
InChIKeyPSHKZCQQNWMMBK-UHFFFAOYSA-N
MW403.87 g/mol
LogP5.02
Rot. Bonds4

About methyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate

methyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 59846155) has the molecular formula C24H18ClNO3 and a molecular weight of 403.87 g/mol. Its IUPAC name is methyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
PubChem CID59846155
Molecular FormulaC24H18ClNO3
Molecular Weight403.87 g/mol
Exact Mass403.10
IUPAC Namemethyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(Cc2ccccc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C24H18ClNO3/c1-29-24(28)22-20(14-16-8-4-2-5-9-16)23(27)19-13-12-17(25)15-21(19)26(22)18-10-6-3-7-11-18/h2-13,15H,14H2,1H3
InChIKeyPSHKZCQQNWMMBK-UHFFFAOYSA-N
XLogP5.02
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.87
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate?
The IUPAC name of methyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate (CID 59846155) is methyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate.
What is the SMILES notation for methyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate?
The canonical SMILES for methyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate is COC(=O)c1c(Cc2ccccc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.
What is the InChIKey of methyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate?
The InChIKey is PSHKZCQQNWMMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO3/c1-29-24(28)22-20(14-16-8-4-2-5-9-16)23(27)19-13-12-17(25)15-21(19)26(22)18-10-6-3-7-11-18/h2-13,15H,14H2,1H3.
What are the key properties of methyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate?
methyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 403.87 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 59846155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).