4-cyano-3-(4-nitrophenyl)-4-phenylbutanoic acid

C17H14N2O4 — CID 12834912

IUPAC4-cyano-3-(4-nitrophenyl)-4-phenylbutanoic acid
SMILESN#CC(c1ccccc1)C(CC(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N2O4/c18-11-16(12-4-2-1-3-5-12)15(10-17(20)21)13-6-8-14(9-7-13)19(22)23/h1-9,15-16H,10H2,(H,20,21)
InChIKeySQDSIIDNECZFDT-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.46
Rot. Bonds6

About 4-cyano-3-(4-nitrophenyl)-4-phenylbutanoic acid

4-cyano-3-(4-nitrophenyl)-4-phenylbutanoic acid (PubChem CID 12834912) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-cyano-3-(4-nitrophenyl)-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-cyano-3-(4-nitrophenyl)-4-phenylbutanoic acid
PubChem CID12834912
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name4-cyano-3-(4-nitrophenyl)-4-phenylbutanoic acid
SMILESN#CC(c1ccccc1)C(CC(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N2O4/c18-11-16(12-4-2-1-3-5-12)15(10-17(20)21)13-6-8-14(9-7-13)19(22)23/h1-9,15-16H,10H2,(H,20,21)
InChIKeySQDSIIDNECZFDT-UHFFFAOYSA-N
XLogP3.46
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-cyano-3-(4-nitrophenyl)-4-phenylbutanoic acid 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

4-cyano-3,4-diphenylbutanoate
CID 20501978
2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile
CID 122216430
4-(4-nitrophenyl)-4-oxo-3-phenylbutanenitrile
CID 62780631
4-(4-nitrophenyl)-4-phenylbutanoic acid
CID 70520346
4-cyano-4-(2-fluorophenyl)-3-phenylbutanoic acid
CID 12834969
4-cyano-3-(3-fluorophenyl)-4-(4-fluorophenyl)butanoic acid
CID 14838746
methyl 4-cyano-3,4-diphenylbutanoate
CID 11780891
2-(4-nitrophenyl)-3-oxo-5-phenylpentanenitrile
CID 11493076
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
2-(4-nitrophenyl)butanedioate
CID 4632512
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
N-benzhydryl-4-nitrobenzamide
CID 676068

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-(4-nitrophenyl)-4-phenylbutanoic acid?
The IUPAC name of 4-cyano-3-(4-nitrophenyl)-4-phenylbutanoic acid (CID 12834912) is 4-cyano-3-(4-nitrophenyl)-4-phenylbutanoic acid.
What is the SMILES notation for 4-cyano-3-(4-nitrophenyl)-4-phenylbutanoic acid?
The canonical SMILES for 4-cyano-3-(4-nitrophenyl)-4-phenylbutanoic acid is N#CC(c1ccccc1)C(CC(=O)O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-cyano-3-(4-nitrophenyl)-4-phenylbutanoic acid?
The InChIKey is SQDSIIDNECZFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c18-11-16(12-4-2-1-3-5-12)15(10-17(20)21)13-6-8-14(9-7-13)19(22)23/h1-9,15-16H,10H2,(H,20,21).
What are the key properties of 4-cyano-3-(4-nitrophenyl)-4-phenylbutanoic acid?
4-cyano-3-(4-nitrophenyl)-4-phenylbutanoic acid has a molecular weight of 310.31 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-(4-nitrophenyl)-4-phenylbutanoic acid is sourced from PubChem (CID 12834912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).