N-(2-chloro-4-phenylphenyl)-2-cyano-3-oxobutanamide

C17H13ClN2O2 — CID 91896064

IUPACN-(2-chloro-4-phenylphenyl)-2-cyano-3-oxobutanamide
SMILESCC(=O)C(C#N)C(=O)Nc1ccc(-c2ccccc2)cc1Cl
InChIInChI=1S/C17H13ClN2O2/c1-11(21)14(10-19)17(22)20-16-8-7-13(9-15(16)18)12-5-3-2-4-6-12/h2-9,14H,1H3,(H,20,22)
InChIKeyBMLSPIAZEZWJGN-UHFFFAOYSA-N
MW312.76 g/mol
LogP3.67
Rot. Bonds4

About N-(2-chloro-4-phenylphenyl)-2-cyano-3-oxobutanamide

N-(2-chloro-4-phenylphenyl)-2-cyano-3-oxobutanamide (PubChem CID 91896064) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is N-(2-chloro-4-phenylphenyl)-2-cyano-3-oxobutanamide.

Molecular Properties

Compound NameN-(2-chloro-4-phenylphenyl)-2-cyano-3-oxobutanamide
PubChem CID91896064
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC NameN-(2-chloro-4-phenylphenyl)-2-cyano-3-oxobutanamide
SMILESCC(=O)C(C#N)C(=O)Nc1ccc(-c2ccccc2)cc1Cl
InChIInChI=1S/C17H13ClN2O2/c1-11(21)14(10-19)17(22)20-16-8-7-13(9-15(16)18)12-5-3-2-4-6-12/h2-9,14H,1H3,(H,20,22)
InChIKeyBMLSPIAZEZWJGN-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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Related Compounds

N-(2-chloro-4-phenylphenyl)prop-2-enamide
CID 166408251
(Z)-N-[2-chloro-4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide
CID 54727973
(2S)-N-(2-chlorophenyl)-2-cyano-4-(4-methylphenyl)-3-oxobutanamide
CID 96570962
N-benzyl-2-cyano-3-oxobutanamide
CID 47275479
(2R)-N-(2-chlorophenyl)-2-cyano-3-oxo-5-phenylpentanamide
CID 98450225
(2R)-N-(2-chlorophenyl)-4-(4-chlorophenyl)-2-cyano-3-oxobutanamide
CID 96570954
(2R)-N-(2-chlorophenyl)-2-cyano-3-cyclohexyl-3-oxopropanamide
CID 98450230
(2R)-N-(2-chlorophenyl)-2-cyano-4-(2-methoxyphenyl)-3-oxobutanamide
CID 98450255
N-(2-chloro-4-cyanophenyl)-2-cyanopentanamide
CID 107808316
N-(2-chloro-4-methoxyphenyl)-2-cyanobutanamide
CID 115188142
(2R)-2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-phenylpropanamide
CID 98450152
3-amino-N-(2-chloro-4-methylphenyl)-2-methylpropanamide
CID 62670664

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-phenylphenyl)-2-cyano-3-oxobutanamide?
The IUPAC name of N-(2-chloro-4-phenylphenyl)-2-cyano-3-oxobutanamide (CID 91896064) is N-(2-chloro-4-phenylphenyl)-2-cyano-3-oxobutanamide.
What is the SMILES notation for N-(2-chloro-4-phenylphenyl)-2-cyano-3-oxobutanamide?
The canonical SMILES for N-(2-chloro-4-phenylphenyl)-2-cyano-3-oxobutanamide is CC(=O)C(C#N)C(=O)Nc1ccc(-c2ccccc2)cc1Cl.
What is the InChIKey of N-(2-chloro-4-phenylphenyl)-2-cyano-3-oxobutanamide?
The InChIKey is BMLSPIAZEZWJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c1-11(21)14(10-19)17(22)20-16-8-7-13(9-15(16)18)12-5-3-2-4-6-12/h2-9,14H,1H3,(H,20,22).
What are the key properties of N-(2-chloro-4-phenylphenyl)-2-cyano-3-oxobutanamide?
N-(2-chloro-4-phenylphenyl)-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-(2-chloro-4-phenylphenyl)-2-cyano-3-oxobutanamide is sourced from PubChem (CID 91896064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).