methyl 4-benzoyl-1-benzyl-6-chloro-2-oxoquinoline-3-carboxylate

C25H18ClNO4 — CID 132536891

IUPACmethyl 4-benzoyl-1-benzyl-6-chloro-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1c(C(=O)c2ccccc2)c2cc(Cl)ccc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C25H18ClNO4/c1-31-25(30)22-21(23(28)17-10-6-3-7-11-17)19-14-18(26)12-13-20(19)27(24(22)29)15-16-8-4-2-5-9-16/h2-14H,15H2,1H3
InChIKeyRRCWFTIWWPITGC-UHFFFAOYSA-N
MW431.88 g/mol
LogP4.72
Rot. Bonds5

About methyl 4-benzoyl-1-benzyl-6-chloro-2-oxoquinoline-3-carboxylate

methyl 4-benzoyl-1-benzyl-6-chloro-2-oxoquinoline-3-carboxylate (PubChem CID 132536891) has the molecular formula C25H18ClNO4 and a molecular weight of 431.88 g/mol. Its IUPAC name is methyl 4-benzoyl-1-benzyl-6-chloro-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-benzoyl-1-benzyl-6-chloro-2-oxoquinoline-3-carboxylate
PubChem CID132536891
Molecular FormulaC25H18ClNO4
Molecular Weight431.88 g/mol
Exact Mass431.09
IUPAC Namemethyl 4-benzoyl-1-benzyl-6-chloro-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1c(C(=O)c2ccccc2)c2cc(Cl)ccc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C25H18ClNO4/c1-31-25(30)22-21(23(28)17-10-6-3-7-11-17)19-14-18(26)12-13-20(19)27(24(22)29)15-16-8-4-2-5-9-16/h2-14H,15H2,1H3
InChIKeyRRCWFTIWWPITGC-UHFFFAOYSA-N
XLogP4.72
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 5-chloro-2-(chloromethyl)-1-methylindole-3-carboxylate
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5-benzyl-2-chloro-9-fluorophenanthridin-6-one
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dimethyl 2-benzoyl-1-benzyl-5-phenylpyrrole-3,4-dicarboxylate
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(9-benzyl-6-chloro-4-phenylcarbazol-2-yl) benzoate
CID 163820516
methyl 4-amino-1-benzyl-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
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methyl 3-[[5-chloro-2-oxo-3-(4-phenylphenyl)benzimidazol-1-yl]methyl]benzoate
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methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate
CID 69156801
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CID 139937850

Frequently Asked Questions

What is the IUPAC name of methyl 4-benzoyl-1-benzyl-6-chloro-2-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 4-benzoyl-1-benzyl-6-chloro-2-oxoquinoline-3-carboxylate (CID 132536891) is methyl 4-benzoyl-1-benzyl-6-chloro-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-benzoyl-1-benzyl-6-chloro-2-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-benzoyl-1-benzyl-6-chloro-2-oxoquinoline-3-carboxylate is COC(=O)c1c(C(=O)c2ccccc2)c2cc(Cl)ccc2n(Cc2ccccc2)c1=O.
What is the InChIKey of methyl 4-benzoyl-1-benzyl-6-chloro-2-oxoquinoline-3-carboxylate?
The InChIKey is RRCWFTIWWPITGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClNO4/c1-31-25(30)22-21(23(28)17-10-6-3-7-11-17)19-14-18(26)12-13-20(19)27(24(22)29)15-16-8-4-2-5-9-16/h2-14H,15H2,1H3.
What are the key properties of methyl 4-benzoyl-1-benzyl-6-chloro-2-oxoquinoline-3-carboxylate?
methyl 4-benzoyl-1-benzyl-6-chloro-2-oxoquinoline-3-carboxylate has a molecular weight of 431.88 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-benzoyl-1-benzyl-6-chloro-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 132536891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).