(E)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)prop-2-enamide

C17H12Cl2N2O — CID 6213837

IUPAC(E)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C17H12Cl2N2O/c1-11-2-4-12(5-3-11)8-13(10-20)17(22)21-16-9-14(18)6-7-15(16)19/h2-9H,1H3,(H,21,22)/b13-8+
InChIKeyZUYAAWQRNLOFPH-MDWZMJQESA-N
MW331.20 g/mol
LogP4.85
Rot. Bonds3

About (E)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)prop-2-enamide

(E)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)prop-2-enamide (PubChem CID 6213837) has the molecular formula C17H12Cl2N2O and a molecular weight of 331.20 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)prop-2-enamide
PubChem CID6213837
Molecular FormulaC17H12Cl2N2O
Molecular Weight331.20 g/mol
Exact Mass330.03
IUPAC Name(E)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C17H12Cl2N2O/c1-11-2-4-12(5-3-11)8-13(10-20)17(22)21-16-9-14(18)6-7-15(16)19/h2-9H,1H3,(H,21,22)/b13-8+
InChIKeyZUYAAWQRNLOFPH-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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Related Compounds

(E)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 6181068
2-cyano-N-(2,5-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-enamide
CID 3314211
(Z)-3-(4-chlorophenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2359124
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581416
3-(4-chlorophenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide
CID 4147668
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-thiophen-3-ylprop-2-enamide
CID 2376096
2-cyano-N-(2,5-dichlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 76871092
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-(4-methylphenyl)prop-2-enamide
CID 108817193
(E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 24604556
N-(5-chloro-2-methylphenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 3773092
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(2-methylanilino)prop-2-enamide
CID 108825385
2-cyano-N-(2,5-dichlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide
CID 4506842

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)prop-2-enamide (CID 6213837) is (E)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of (E)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is ZUYAAWQRNLOFPH-MDWZMJQESA-N. The full InChI is InChI=1S/C17H12Cl2N2O/c1-11-2-4-12(5-3-11)8-13(10-20)17(22)21-16-9-14(18)6-7-15(16)19/h2-9H,1H3,(H,21,22)/b13-8+.
What are the key properties of (E)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)prop-2-enamide?
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-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-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 6213837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).