1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-phenylquinoline-3-carbonitrile

C25H20N2O3 — CID 58852253

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-phenylquinoline-3-carbonitrile
SMILESCOc1ccc(Cn2c(=O)c(C#N)c(-c3ccccc3)c3ccccc32)c(OC)c1
InChIInChI=1S/C25H20N2O3/c1-29-19-13-12-18(23(14-19)30-2)16-27-22-11-7-6-10-20(22)24(21(15-26)25(27)28)17-8-4-3-5-9-17/h3-14H,16H2,1-2H3
InChIKeyAORFHWXSWOPBQU-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.61
Rot. Bonds5

About 1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-phenylquinoline-3-carbonitrile

1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-phenylquinoline-3-carbonitrile (PubChem CID 58852253) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-phenylquinoline-3-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-phenylquinoline-3-carbonitrile
PubChem CID58852253
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-phenylquinoline-3-carbonitrile
SMILESCOc1ccc(Cn2c(=O)c(C#N)c(-c3ccccc3)c3ccccc32)c(OC)c1
InChIInChI=1S/C25H20N2O3/c1-29-19-13-12-18(23(14-19)30-2)16-27-22-11-7-6-10-20(22)24(21(15-26)25(27)28)17-8-4-3-5-9-17/h3-14H,16H2,1-2H3
InChIKeyAORFHWXSWOPBQU-UHFFFAOYSA-N
XLogP4.61
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-phenylquinoline-3-carbonitrile?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-phenylquinoline-3-carbonitrile (CID 58852253) is 1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-phenylquinoline-3-carbonitrile.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-phenylquinoline-3-carbonitrile?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-phenylquinoline-3-carbonitrile is COc1ccc(Cn2c(=O)c(C#N)c(-c3ccccc3)c3ccccc32)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-phenylquinoline-3-carbonitrile?
The InChIKey is AORFHWXSWOPBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3/c1-29-19-13-12-18(23(14-19)30-2)16-27-22-11-7-6-10-20(22)24(21(15-26)25(27)28)17-8-4-3-5-9-17/h3-14H,16H2,1-2H3.
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-phenylquinoline-3-carbonitrile?
1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-phenylquinoline-3-carbonitrile has a molecular weight of 396.45 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-phenylquinoline-3-carbonitrile is sourced from PubChem (CID 58852253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).