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

C17H12Cl2N2O2 — CID 54727980

IUPAC(Z)-N-[3-chloro-4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide
SMILESC/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2Cl)c(Cl)c1
InChIInChI=1S/C17H12Cl2N2O2/c1-10(22)14(9-20)17(23)21-11-6-7-13(16(19)8-11)12-4-2-3-5-15(12)18/h2-8,22H,1H3,(H,21,23)/b14-10-
InChIKeyDDSLONVJHZPSBB-UVTDQMKNSA-N
MW347.20 g/mol
LogP4.95
Rot. Bonds3

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

(Z)-N-[3-chloro-4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide (PubChem CID 54727980) has the molecular formula C17H12Cl2N2O2 and a molecular weight of 347.20 g/mol. Its IUPAC name is (Z)-N-[3-chloro-4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide.

Molecular Properties

Compound Name(Z)-N-[3-chloro-4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide
PubChem CID54727980
Molecular FormulaC17H12Cl2N2O2
Molecular Weight347.20 g/mol
Exact Mass346.03
IUPAC Name(Z)-N-[3-chloro-4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide
SMILESC/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2Cl)c(Cl)c1
InChIInChI=1S/C17H12Cl2N2O2/c1-10(22)14(9-20)17(23)21-11-6-7-13(16(19)8-11)12-4-2-3-5-15(12)18/h2-8,22H,1H3,(H,21,23)/b14-10-
InChIKeyDDSLONVJHZPSBB-UVTDQMKNSA-N
XLogP4.95
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 54.95
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-[3-chloro-4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide?
The IUPAC name of (Z)-N-[3-chloro-4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide (CID 54727980) is (Z)-N-[3-chloro-4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide.
What is the SMILES notation for (Z)-N-[3-chloro-4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide?
The canonical SMILES for (Z)-N-[3-chloro-4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide is C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2Cl)c(Cl)c1.
What is the InChIKey of (Z)-N-[3-chloro-4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide?
The InChIKey is DDSLONVJHZPSBB-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H12Cl2N2O2/c1-10(22)14(9-20)17(23)21-11-6-7-13(16(19)8-11)12-4-2-3-5-15(12)18/h2-8,22H,1H3,(H,21,23)/b14-10-.
What are the key properties of (Z)-N-[3-chloro-4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide?
(Z)-N-[3-chloro-4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide has a molecular weight of 347.20 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-chloro-4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide is sourced from PubChem (CID 54727980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).