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

C25H20N2O4 — CID 71208489

IUPACmethyl 3-(benzamidomethyl)-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(CNC(=O)c2ccccc2)c(=O)c2ccccc2n1-c1ccccc1
InChIInChI=1S/C25H20N2O4/c1-31-25(30)22-20(16-26-24(29)17-10-4-2-5-11-17)23(28)19-14-8-9-15-21(19)27(22)18-12-6-3-7-13-18/h2-15H,16H2,1H3,(H,26,29)
InChIKeyQBHJEBDTHFHMHF-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.71
Rot. Bonds5

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

methyl 3-(benzamidomethyl)-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 71208489) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is methyl 3-(benzamidomethyl)-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(benzamidomethyl)-4-oxo-1-phenylquinoline-2-carboxylate
PubChem CID71208489
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Namemethyl 3-(benzamidomethyl)-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(CNC(=O)c2ccccc2)c(=O)c2ccccc2n1-c1ccccc1
InChIInChI=1S/C25H20N2O4/c1-31-25(30)22-20(16-26-24(29)17-10-4-2-5-11-17)23(28)19-14-8-9-15-21(19)27(22)18-12-6-3-7-13-18/h2-15H,16H2,1H3,(H,26,29)
InChIKeyQBHJEBDTHFHMHF-UHFFFAOYSA-N
XLogP3.71
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzamidomethyl)-4-oxo-1-phenylquinoline-2-carboxylate?
The IUPAC name of methyl 3-(benzamidomethyl)-4-oxo-1-phenylquinoline-2-carboxylate (CID 71208489) is methyl 3-(benzamidomethyl)-4-oxo-1-phenylquinoline-2-carboxylate.
What is the SMILES notation for methyl 3-(benzamidomethyl)-4-oxo-1-phenylquinoline-2-carboxylate?
The canonical SMILES for methyl 3-(benzamidomethyl)-4-oxo-1-phenylquinoline-2-carboxylate is COC(=O)c1c(CNC(=O)c2ccccc2)c(=O)c2ccccc2n1-c1ccccc1.
What is the InChIKey of methyl 3-(benzamidomethyl)-4-oxo-1-phenylquinoline-2-carboxylate?
The InChIKey is QBHJEBDTHFHMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4/c1-31-25(30)22-20(16-26-24(29)17-10-4-2-5-11-17)23(28)19-14-8-9-15-21(19)27(22)18-12-6-3-7-13-18/h2-15H,16H2,1H3,(H,26,29).
What are the key properties of methyl 3-(benzamidomethyl)-4-oxo-1-phenylquinoline-2-carboxylate?
methyl 3-(benzamidomethyl)-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzamidomethyl)-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 71208489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).