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

C17H12Cl2N2O2 — CID 91896061

IUPACN-[3-chloro-4-(3-chlorophenyl)phenyl]-2-cyano-3-oxobutanamide
SMILESCC(=O)C(C#N)C(=O)Nc1ccc(-c2cccc(Cl)c2)c(Cl)c1
InChIInChI=1S/C17H12Cl2N2O2/c1-10(22)15(9-20)17(23)21-13-5-6-14(16(19)8-13)11-3-2-4-12(18)7-11/h2-8,15H,1H3,(H,21,23)
InChIKeyZPMMUBJSJFRYQQ-UHFFFAOYSA-N
MW347.20 g/mol
LogP4.33
Rot. Bonds4

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

N-[3-chloro-4-(3-chlorophenyl)phenyl]-2-cyano-3-oxobutanamide (PubChem CID 91896061) has the molecular formula C17H12Cl2N2O2 and a molecular weight of 347.20 g/mol. Its IUPAC name is N-[3-chloro-4-(3-chlorophenyl)phenyl]-2-cyano-3-oxobutanamide.

Molecular Properties

Compound NameN-[3-chloro-4-(3-chlorophenyl)phenyl]-2-cyano-3-oxobutanamide
PubChem CID91896061
Molecular FormulaC17H12Cl2N2O2
Molecular Weight347.20 g/mol
Exact Mass346.03
IUPAC NameN-[3-chloro-4-(3-chlorophenyl)phenyl]-2-cyano-3-oxobutanamide
SMILESCC(=O)C(C#N)C(=O)Nc1ccc(-c2cccc(Cl)c2)c(Cl)c1
InChIInChI=1S/C17H12Cl2N2O2/c1-10(22)15(9-20)17(23)21-13-5-6-14(16(19)8-13)11-3-2-4-12(18)7-11/h2-8,15H,1H3,(H,21,23)
InChIKeyZPMMUBJSJFRYQQ-UHFFFAOYSA-N
XLogP4.33
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 54.33
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-[3-chloro-4-(3-chlorophenyl)phenyl]-2-cyano-3-oxobutanamide?
The IUPAC name of N-[3-chloro-4-(3-chlorophenyl)phenyl]-2-cyano-3-oxobutanamide (CID 91896061) is N-[3-chloro-4-(3-chlorophenyl)phenyl]-2-cyano-3-oxobutanamide.
What is the SMILES notation for N-[3-chloro-4-(3-chlorophenyl)phenyl]-2-cyano-3-oxobutanamide?
The canonical SMILES for N-[3-chloro-4-(3-chlorophenyl)phenyl]-2-cyano-3-oxobutanamide is CC(=O)C(C#N)C(=O)Nc1ccc(-c2cccc(Cl)c2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(3-chlorophenyl)phenyl]-2-cyano-3-oxobutanamide?
The InChIKey is ZPMMUBJSJFRYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O2/c1-10(22)15(9-20)17(23)21-13-5-6-14(16(19)8-13)11-3-2-4-12(18)7-11/h2-8,15H,1H3,(H,21,23).
What are the key properties of N-[3-chloro-4-(3-chlorophenyl)phenyl]-2-cyano-3-oxobutanamide?
N-[3-chloro-4-(3-chlorophenyl)phenyl]-2-cyano-3-oxobutanamide has a molecular weight of 347.20 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(3-chlorophenyl)phenyl]-2-cyano-3-oxobutanamide is sourced from PubChem (CID 91896061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).