(E)-2-cyano-3-(2,4-dichlorophenyl)-N-(2-methylphenyl)prop-2-enamide

C17H12Cl2N2O — CID 685351

IUPAC(E)-2-cyano-3-(2,4-dichlorophenyl)-N-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1NC(=O)/C(C#N)=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H12Cl2N2O/c1-11-4-2-3-5-16(11)21-17(22)13(10-20)8-12-6-7-14(18)9-15(12)19/h2-9H,1H3,(H,21,22)/b13-8+
InChIKeyFUOGFOWHHBROQI-MDWZMJQESA-N
MW331.20 g/mol
LogP4.85
Rot. Bonds3

About (E)-2-cyano-3-(2,4-dichlorophenyl)-N-(2-methylphenyl)prop-2-enamide

(E)-2-cyano-3-(2,4-dichlorophenyl)-N-(2-methylphenyl)prop-2-enamide (PubChem CID 685351) has the molecular formula C17H12Cl2N2O and a molecular weight of 331.20 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,4-dichlorophenyl)-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,4-dichlorophenyl)-N-(2-methylphenyl)prop-2-enamide
PubChem CID685351
Molecular FormulaC17H12Cl2N2O
Molecular Weight331.20 g/mol
Exact Mass330.03
IUPAC Name(E)-2-cyano-3-(2,4-dichlorophenyl)-N-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1NC(=O)/C(C#N)=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H12Cl2N2O/c1-11-4-2-3-5-16(11)21-17(22)13(10-20)8-12-6-7-14(18)9-15(12)19/h2-9H,1H3,(H,21,22)/b13-8+
InChIKeyFUOGFOWHHBROQI-MDWZMJQESA-N
XLogP4.85
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 54.85
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-3-(2,4-dichlorophenyl)-N-(2-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2,4-dichlorophenyl)-N-(2-methylphenyl)prop-2-enamide (CID 685351) is (E)-2-cyano-3-(2,4-dichlorophenyl)-N-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2,4-dichlorophenyl)-N-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2,4-dichlorophenyl)-N-(2-methylphenyl)prop-2-enamide is Cc1ccccc1NC(=O)/C(C#N)=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-2-cyano-3-(2,4-dichlorophenyl)-N-(2-methylphenyl)prop-2-enamide?
The InChIKey is FUOGFOWHHBROQI-MDWZMJQESA-N. The full InChI is InChI=1S/C17H12Cl2N2O/c1-11-4-2-3-5-16(11)21-17(22)13(10-20)8-12-6-7-14(18)9-15(12)19/h2-9H,1H3,(H,21,22)/b13-8+.
What are the key properties of (E)-2-cyano-3-(2,4-dichlorophenyl)-N-(2-methylphenyl)prop-2-enamide?
(E)-2-cyano-3-(2,4-dichlorophenyl)-N-(2-methylphenyl)prop-2-enamide has a molecular weight of 331.20 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2,4-dichlorophenyl)-N-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 685351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).