[2-[(3,6-dimethyl-4-phenylquinolin-2-yl)amino]-5-methylphenyl]-phenylmethanone

C31H26N2O — CID 2173838

IUPAC[2-[(3,6-dimethyl-4-phenylquinolin-2-yl)amino]-5-methylphenyl]-phenylmethanone
SMILESCc1ccc(Nc2nc3ccc(C)cc3c(-c3ccccc3)c2C)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C31H26N2O/c1-20-14-16-27-25(18-20)29(23-10-6-4-7-11-23)22(3)31(32-27)33-28-17-15-21(2)19-26(28)30(34)24-12-8-5-9-13-24/h4-19H,1-3H3,(H,32,33)
InChIKeyCFGPMUDWDOUZAT-UHFFFAOYSA-N
MW442.56 g/mol
LogP7.80
Rot. Bonds5

About [2-[(3,6-dimethyl-4-phenylquinolin-2-yl)amino]-5-methylphenyl]-phenylmethanone

[2-[(3,6-dimethyl-4-phenylquinolin-2-yl)amino]-5-methylphenyl]-phenylmethanone (PubChem CID 2173838) has the molecular formula C31H26N2O and a molecular weight of 442.56 g/mol. Its IUPAC name is [2-[(3,6-dimethyl-4-phenylquinolin-2-yl)amino]-5-methylphenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[(3,6-dimethyl-4-phenylquinolin-2-yl)amino]-5-methylphenyl]-phenylmethanone
PubChem CID2173838
Molecular FormulaC31H26N2O
Molecular Weight442.56 g/mol
Exact Mass442.20
IUPAC Name[2-[(3,6-dimethyl-4-phenylquinolin-2-yl)amino]-5-methylphenyl]-phenylmethanone
SMILESCc1ccc(Nc2nc3ccc(C)cc3c(-c3ccccc3)c2C)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C31H26N2O/c1-20-14-16-27-25(18-20)29(23-10-6-4-7-11-23)22(3)31(32-27)33-28-17-15-21(2)19-26(28)30(34)24-12-8-5-9-13-24/h4-19H,1-3H3,(H,32,33)
InChIKeyCFGPMUDWDOUZAT-UHFFFAOYSA-N
XLogP7.80
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,6-dimethyl-4-phenylquinolin-2-yl)amino]-5-methylphenyl]-phenylmethanone?
The IUPAC name of [2-[(3,6-dimethyl-4-phenylquinolin-2-yl)amino]-5-methylphenyl]-phenylmethanone (CID 2173838) is [2-[(3,6-dimethyl-4-phenylquinolin-2-yl)amino]-5-methylphenyl]-phenylmethanone.
What is the SMILES notation for [2-[(3,6-dimethyl-4-phenylquinolin-2-yl)amino]-5-methylphenyl]-phenylmethanone?
The canonical SMILES for [2-[(3,6-dimethyl-4-phenylquinolin-2-yl)amino]-5-methylphenyl]-phenylmethanone is Cc1ccc(Nc2nc3ccc(C)cc3c(-c3ccccc3)c2C)c(C(=O)c2ccccc2)c1.
What is the InChIKey of [2-[(3,6-dimethyl-4-phenylquinolin-2-yl)amino]-5-methylphenyl]-phenylmethanone?
The InChIKey is CFGPMUDWDOUZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O/c1-20-14-16-27-25(18-20)29(23-10-6-4-7-11-23)22(3)31(32-27)33-28-17-15-21(2)19-26(28)30(34)24-12-8-5-9-13-24/h4-19H,1-3H3,(H,32,33).
What are the key properties of [2-[(3,6-dimethyl-4-phenylquinolin-2-yl)amino]-5-methylphenyl]-phenylmethanone?
[2-[(3,6-dimethyl-4-phenylquinolin-2-yl)amino]-5-methylphenyl]-phenylmethanone has a molecular weight of 442.56 g/mol, XLogP of 7.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,6-dimethyl-4-phenylquinolin-2-yl)amino]-5-methylphenyl]-phenylmethanone is sourced from PubChem (CID 2173838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).