2-amino-4-(4-methoxyphenyl)-3-(4-methylbenzoyl)-6-(4-methylphenyl)benzonitrile

C29H24N2O2 — CID 3754419

IUPAC2-amino-4-(4-methoxyphenyl)-3-(4-methylbenzoyl)-6-(4-methylphenyl)benzonitrile
SMILESCOc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(N)c2C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H24N2O2/c1-18-4-8-20(9-5-18)24-16-25(21-12-14-23(33-3)15-13-21)27(28(31)26(24)17-30)29(32)22-10-6-19(2)7-11-22/h4-16H,31H2,1-3H3
InChIKeyZZMPHQMUUPGYCX-UHFFFAOYSA-N
MW432.52 g/mol
LogP6.33
Rot. Bonds5

About 2-amino-4-(4-methoxyphenyl)-3-(4-methylbenzoyl)-6-(4-methylphenyl)benzonitrile

2-amino-4-(4-methoxyphenyl)-3-(4-methylbenzoyl)-6-(4-methylphenyl)benzonitrile (PubChem CID 3754419) has the molecular formula C29H24N2O2 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-amino-4-(4-methoxyphenyl)-3-(4-methylbenzoyl)-6-(4-methylphenyl)benzonitrile.

Molecular Properties

Compound Name2-amino-4-(4-methoxyphenyl)-3-(4-methylbenzoyl)-6-(4-methylphenyl)benzonitrile
PubChem CID3754419
Molecular FormulaC29H24N2O2
Molecular Weight432.52 g/mol
Exact Mass432.18
IUPAC Name2-amino-4-(4-methoxyphenyl)-3-(4-methylbenzoyl)-6-(4-methylphenyl)benzonitrile
SMILESCOc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(N)c2C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H24N2O2/c1-18-4-8-20(9-5-18)24-16-25(21-12-14-23(33-3)15-13-21)27(28(31)26(24)17-30)29(32)22-10-6-19(2)7-11-22/h4-16H,31H2,1-3H3
InChIKeyZZMPHQMUUPGYCX-UHFFFAOYSA-N
XLogP6.33
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-methoxyphenyl)-3-(4-methylbenzoyl)-6-(4-methylphenyl)benzonitrile?
The IUPAC name of 2-amino-4-(4-methoxyphenyl)-3-(4-methylbenzoyl)-6-(4-methylphenyl)benzonitrile (CID 3754419) is 2-amino-4-(4-methoxyphenyl)-3-(4-methylbenzoyl)-6-(4-methylphenyl)benzonitrile.
What is the SMILES notation for 2-amino-4-(4-methoxyphenyl)-3-(4-methylbenzoyl)-6-(4-methylphenyl)benzonitrile?
The canonical SMILES for 2-amino-4-(4-methoxyphenyl)-3-(4-methylbenzoyl)-6-(4-methylphenyl)benzonitrile is COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(N)c2C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-amino-4-(4-methoxyphenyl)-3-(4-methylbenzoyl)-6-(4-methylphenyl)benzonitrile?
The InChIKey is ZZMPHQMUUPGYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O2/c1-18-4-8-20(9-5-18)24-16-25(21-12-14-23(33-3)15-13-21)27(28(31)26(24)17-30)29(32)22-10-6-19(2)7-11-22/h4-16H,31H2,1-3H3.
What are the key properties of 2-amino-4-(4-methoxyphenyl)-3-(4-methylbenzoyl)-6-(4-methylphenyl)benzonitrile?
2-amino-4-(4-methoxyphenyl)-3-(4-methylbenzoyl)-6-(4-methylphenyl)benzonitrile has a molecular weight of 432.52 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methoxyphenyl)-3-(4-methylbenzoyl)-6-(4-methylphenyl)benzonitrile is sourced from PubChem (CID 3754419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).