(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-phenylprop-2-enamide

C17H12Cl2N2O — CID 71508327

IUPAC(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-phenylprop-2-enamide
SMILESN#C/C(=C\c1ccccc1)C(=O)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H12Cl2N2O/c18-15-7-6-13(9-16(15)19)11-21-17(22)14(10-20)8-12-4-2-1-3-5-12/h1-9H,11H2,(H,21,22)/b14-8+
InChIKeyLTCMRWOQZRJHGX-RIYZIHGNSA-N
MW331.20 g/mol
LogP4.22
Rot. Bonds4

About (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-phenylprop-2-enamide

(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-phenylprop-2-enamide (PubChem CID 71508327) has the molecular formula C17H12Cl2N2O and a molecular weight of 331.20 g/mol. Its IUPAC name is (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-phenylprop-2-enamide
PubChem CID71508327
Molecular FormulaC17H12Cl2N2O
Molecular Weight331.20 g/mol
Exact Mass330.03
IUPAC Name(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-phenylprop-2-enamide
SMILESN#C/C(=C\c1ccccc1)C(=O)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H12Cl2N2O/c18-15-7-6-13(9-16(15)19)11-21-17(22)14(10-20)8-12-4-2-1-3-5-12/h1-9H,11H2,(H,21,22)/b14-8+
InChIKeyLTCMRWOQZRJHGX-RIYZIHGNSA-N
XLogP4.22
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-phenylprop-2-enamide (CID 71508327) is (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-phenylprop-2-enamide is N#C/C(=C\c1ccccc1)C(=O)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-phenylprop-2-enamide?
The InChIKey is LTCMRWOQZRJHGX-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H12Cl2N2O/c18-15-7-6-13(9-16(15)19)11-21-17(22)14(10-20)8-12-4-2-1-3-5-12/h1-9H,11H2,(H,21,22)/b14-8+.
What are the key properties of (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-phenylprop-2-enamide?
(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-phenylprop-2-enamide has a molecular weight of 331.20 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 71508327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).