methyl 3-(benzamidomethyl)-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate

C25H19ClN2O4 — CID 71208262

IUPACmethyl 3-(benzamidomethyl)-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(CNC(=O)c2ccccc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C25H19ClN2O4/c1-32-25(31)22-20(15-27-24(30)16-8-4-2-5-9-16)23(29)19-13-12-17(26)14-21(19)28(22)18-10-6-3-7-11-18/h2-14H,15H2,1H3,(H,27,30)
InChIKeyGOBZKIYERQHRRE-UHFFFAOYSA-N
MW446.89 g/mol
LogP4.36
Rot. Bonds5

About methyl 3-(benzamidomethyl)-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate

methyl 3-(benzamidomethyl)-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 71208262) has the molecular formula C25H19ClN2O4 and a molecular weight of 446.89 g/mol. Its IUPAC name is methyl 3-(benzamidomethyl)-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(benzamidomethyl)-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
PubChem CID71208262
Molecular FormulaC25H19ClN2O4
Molecular Weight446.89 g/mol
Exact Mass446.10
IUPAC Namemethyl 3-(benzamidomethyl)-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(CNC(=O)c2ccccc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C25H19ClN2O4/c1-32-25(31)22-20(15-27-24(30)16-8-4-2-5-9-16)23(29)19-13-12-17(26)14-21(19)28(22)18-10-6-3-7-11-18/h2-14H,15H2,1H3,(H,27,30)
InChIKeyGOBZKIYERQHRRE-UHFFFAOYSA-N
XLogP4.36
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzamidomethyl)-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate?
The IUPAC name of methyl 3-(benzamidomethyl)-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate (CID 71208262) is methyl 3-(benzamidomethyl)-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate.
What is the SMILES notation for methyl 3-(benzamidomethyl)-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate?
The canonical SMILES for methyl 3-(benzamidomethyl)-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate is COC(=O)c1c(CNC(=O)c2ccccc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.
What is the InChIKey of methyl 3-(benzamidomethyl)-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate?
The InChIKey is GOBZKIYERQHRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O4/c1-32-25(31)22-20(15-27-24(30)16-8-4-2-5-9-16)23(29)19-13-12-17(26)14-21(19)28(22)18-10-6-3-7-11-18/h2-14H,15H2,1H3,(H,27,30).
What are the key properties of methyl 3-(benzamidomethyl)-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate?
methyl 3-(benzamidomethyl)-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 446.89 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzamidomethyl)-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 71208262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).