4,4-dimethyl-3-oxo-2-[(4-phenylphenyl)methylidene]pentanenitrile

C20H19NO — CID 4797225

IUPAC4,4-dimethyl-3-oxo-2-[(4-phenylphenyl)methylidene]pentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)=Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H19NO/c1-20(2,3)19(22)18(14-21)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-13H,1-3H3
InChIKeyJSVLSYDZTWZCPY-UHFFFAOYSA-N
MW289.38 g/mol
LogP4.88
Rot. Bonds3

About 4,4-dimethyl-3-oxo-2-[(4-phenylphenyl)methylidene]pentanenitrile

4,4-dimethyl-3-oxo-2-[(4-phenylphenyl)methylidene]pentanenitrile (PubChem CID 4797225) has the molecular formula C20H19NO and a molecular weight of 289.38 g/mol. Its IUPAC name is 4,4-dimethyl-3-oxo-2-[(4-phenylphenyl)methylidene]pentanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-3-oxo-2-[(4-phenylphenyl)methylidene]pentanenitrile
PubChem CID4797225
Molecular FormulaC20H19NO
Molecular Weight289.38 g/mol
Exact Mass289.15
IUPAC Name4,4-dimethyl-3-oxo-2-[(4-phenylphenyl)methylidene]pentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)=Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H19NO/c1-20(2,3)19(22)18(14-21)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-13H,1-3H3
InChIKeyJSVLSYDZTWZCPY-UHFFFAOYSA-N
XLogP4.88
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4,4-dimethyl-3-oxo-2-[(4-phenylphenyl)methylidene]pentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2324707
4,4-dimethyl-2-(naphthalen-2-ylmethylidene)-3-oxopentanenitrile
CID 4099815
(E)-2-cyano-N,N-dimethyl-3-(4-phenylphenyl)prop-2-enamide
CID 132546388
(2E)-4,4-dimethyl-3-oxo-2-[(5-phenylthiophen-2-yl)methylidene]pentanenitrile
CID 9252278
2-cyano-3-(4-phenylphenyl)-N-[(4-phenylphenyl)methylideneamino]prop-2-enamide
CID 4564654
4,4-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile
CID 4987027
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6116921
N-carbamoyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 73380544
(2Z)-2-[[4-(azepan-1-yl)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 56777682
(2E)-4,4-dimethyl-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]pentanenitrile
CID 102225965
(E)-2-(2-fluorobenzoyl)-3-(4-phenylphenyl)prop-2-enenitrile
CID 9337068
4-[[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912222

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-oxo-2-[(4-phenylphenyl)methylidene]pentanenitrile?
The IUPAC name of 4,4-dimethyl-3-oxo-2-[(4-phenylphenyl)methylidene]pentanenitrile (CID 4797225) is 4,4-dimethyl-3-oxo-2-[(4-phenylphenyl)methylidene]pentanenitrile.
What is the SMILES notation for 4,4-dimethyl-3-oxo-2-[(4-phenylphenyl)methylidene]pentanenitrile?
The canonical SMILES for 4,4-dimethyl-3-oxo-2-[(4-phenylphenyl)methylidene]pentanenitrile is CC(C)(C)C(=O)C(C#N)=Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4,4-dimethyl-3-oxo-2-[(4-phenylphenyl)methylidene]pentanenitrile?
The InChIKey is JSVLSYDZTWZCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO/c1-20(2,3)19(22)18(14-21)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-13H,1-3H3.
What are the key properties of 4,4-dimethyl-3-oxo-2-[(4-phenylphenyl)methylidene]pentanenitrile?
4,4-dimethyl-3-oxo-2-[(4-phenylphenyl)methylidene]pentanenitrile has a molecular weight of 289.38 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-oxo-2-[(4-phenylphenyl)methylidene]pentanenitrile is sourced from PubChem (CID 4797225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).