(Z)-N-[4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide

C17H13ClN2O2 — CID 54727983

IUPAC(Z)-N-[4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide
SMILESC/C(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/h2-9,21H,1H3,(H,20,22)/b15-11-
InChIKeyLPTUTTULCBOUPL-PTNGSMBKSA-N
MW312.76 g/mol
LogP4.30
Rot. Bonds3

About (Z)-N-[4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide

(Z)-N-[4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide (PubChem CID 54727983) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is (Z)-N-[4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide.

Molecular Properties

Compound Name(Z)-N-[4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide
PubChem CID54727983
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Name(Z)-N-[4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide
SMILESC/C(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/h2-9,21H,1H3,(H,20,22)/b15-11-
InChIKeyLPTUTTULCBOUPL-PTNGSMBKSA-N
XLogP4.30
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide?
The IUPAC name of (Z)-N-[4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide (CID 54727983) is (Z)-N-[4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide.
What is the SMILES notation for (Z)-N-[4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide?
The canonical SMILES for (Z)-N-[4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide is C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2Cl)cc1.
What is the InChIKey of (Z)-N-[4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide?
The InChIKey is LPTUTTULCBOUPL-PTNGSMBKSA-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/h2-9,21H,1H3,(H,20,22)/b15-11-.
What are the key properties of (Z)-N-[4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide?
(Z)-N-[4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide has a molecular weight of 312.76 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide is sourced from PubChem (CID 54727983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).