(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-1-ylprop-2-enamide

C21H14Cl2N2O — CID 71508377

IUPAC(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-1-ylprop-2-enamide
SMILESN#C/C(=C\c1cccc2ccccc12)C(=O)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H14Cl2N2O/c22-19-9-8-14(10-20(19)23)13-25-21(26)17(12-24)11-16-6-3-5-15-4-1-2-7-18(15)16/h1-11H,13H2,(H,25,26)/b17-11+
InChIKeyGOMSHFBBUVMUHY-GZTJUZNOSA-N
MW381.26 g/mol
LogP5.37
Rot. Bonds4

About (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-1-ylprop-2-enamide

(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-1-ylprop-2-enamide (PubChem CID 71508377) has the molecular formula C21H14Cl2N2O and a molecular weight of 381.26 g/mol. Its IUPAC name is (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-1-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-1-ylprop-2-enamide
PubChem CID71508377
Molecular FormulaC21H14Cl2N2O
Molecular Weight381.26 g/mol
Exact Mass380.05
IUPAC Name(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-1-ylprop-2-enamide
SMILESN#C/C(=C\c1cccc2ccccc12)C(=O)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H14Cl2N2O/c22-19-9-8-14(10-20(19)23)13-25-21(26)17(12-24)11-16-6-3-5-15-4-1-2-7-18(15)16/h1-11H,13H2,(H,25,26)/b17-11+
InChIKeyGOMSHFBBUVMUHY-GZTJUZNOSA-N
XLogP5.37
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.26
LogP ≤ 55.37
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'}

Analyze (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-1-ylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-1-ylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-1-ylprop-2-enamide (CID 71508377) is (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-1-ylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-1-ylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-1-ylprop-2-enamide is N#C/C(=C\c1cccc2ccccc12)C(=O)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-1-ylprop-2-enamide?
The InChIKey is GOMSHFBBUVMUHY-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H14Cl2N2O/c22-19-9-8-14(10-20(19)23)13-25-21(26)17(12-24)11-16-6-3-5-15-4-1-2-7-18(15)16/h1-11H,13H2,(H,25,26)/b17-11+.
What are the key properties of (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-1-ylprop-2-enamide?
(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-1-ylprop-2-enamide has a molecular weight of 381.26 g/mol, XLogP of 5.37, 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-naphthalen-1-ylprop-2-enamide is sourced from PubChem (CID 71508377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).