N-[4-(2-chlorophenyl)phenyl]-2-cyano-3-oxobutanamide

C17H13ClN2O2 — CID 91896063

IUPACN-[4-(2-chlorophenyl)phenyl]-2-cyano-3-oxobutanamide
SMILESCC(=O)C(C#N)C(=O)Nc1ccc(-c2ccccc2Cl)cc1
InChIInChI=1S/C17H13ClN2O2/c1-11(21)15(10-19)17(22)20-13-8-6-12(7-9-13)14-4-2-3-5-16(14)18/h2-9,15H,1H3,(H,20,22)
InChIKeyADPQXEJAINAZRY-UHFFFAOYSA-N
MW312.76 g/mol
LogP3.67
Rot. Bonds4

About N-[4-(2-chlorophenyl)phenyl]-2-cyano-3-oxobutanamide

N-[4-(2-chlorophenyl)phenyl]-2-cyano-3-oxobutanamide (PubChem CID 91896063) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is N-[4-(2-chlorophenyl)phenyl]-2-cyano-3-oxobutanamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenyl)phenyl]-2-cyano-3-oxobutanamide
PubChem CID91896063
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC NameN-[4-(2-chlorophenyl)phenyl]-2-cyano-3-oxobutanamide
SMILESCC(=O)C(C#N)C(=O)Nc1ccc(-c2ccccc2Cl)cc1
InChIInChI=1S/C17H13ClN2O2/c1-11(21)15(10-19)17(22)20-13-8-6-12(7-9-13)14-4-2-3-5-16(14)18/h2-9,15H,1H3,(H,20,22)
InChIKeyADPQXEJAINAZRY-UHFFFAOYSA-N
XLogP3.67
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenyl)phenyl]-2-cyano-3-oxobutanamide?
The IUPAC name of N-[4-(2-chlorophenyl)phenyl]-2-cyano-3-oxobutanamide (CID 91896063) is N-[4-(2-chlorophenyl)phenyl]-2-cyano-3-oxobutanamide.
What is the SMILES notation for N-[4-(2-chlorophenyl)phenyl]-2-cyano-3-oxobutanamide?
The canonical SMILES for N-[4-(2-chlorophenyl)phenyl]-2-cyano-3-oxobutanamide is CC(=O)C(C#N)C(=O)Nc1ccc(-c2ccccc2Cl)cc1.
What is the InChIKey of N-[4-(2-chlorophenyl)phenyl]-2-cyano-3-oxobutanamide?
The InChIKey is ADPQXEJAINAZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c1-11(21)15(10-19)17(22)20-13-8-6-12(7-9-13)14-4-2-3-5-16(14)18/h2-9,15H,1H3,(H,20,22).
What are the key properties of N-[4-(2-chlorophenyl)phenyl]-2-cyano-3-oxobutanamide?
N-[4-(2-chlorophenyl)phenyl]-2-cyano-3-oxobutanamide has a molecular weight of 312.76 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenyl)phenyl]-2-cyano-3-oxobutanamide is sourced from PubChem (CID 91896063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).