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

C18H14Cl2N2O — CID 71508328

IUPAC(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C(\C#N)C(=O)NCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H14Cl2N2O/c1-12-2-4-13(5-3-12)8-15(10-21)18(23)22-11-14-6-7-16(19)17(20)9-14/h2-9H,11H2,1H3,(H,22,23)/b15-8+
InChIKeyDMRMIXJKFLQZOD-OVCLIPMQSA-N
MW345.23 g/mol
LogP4.53
Rot. Bonds4

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

(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 71508328) has the molecular formula C18H14Cl2N2O and a molecular weight of 345.23 g/mol. Its IUPAC name is (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID71508328
Molecular FormulaC18H14Cl2N2O
Molecular Weight345.23 g/mol
Exact Mass344.05
IUPAC Name(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C(\C#N)C(=O)NCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H14Cl2N2O/c1-12-2-4-13(5-3-12)8-15(10-21)18(23)22-11-14-6-7-16(19)17(20)9-14/h2-9H,11H2,1H3,(H,22,23)/b15-8+
InChIKeyDMRMIXJKFLQZOD-OVCLIPMQSA-N
XLogP4.53
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 54.53
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-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide (CID 71508328) is (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C(\C#N)C(=O)NCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is DMRMIXJKFLQZOD-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H14Cl2N2O/c1-12-2-4-13(5-3-12)8-15(10-21)18(23)22-11-14-6-7-16(19)17(20)9-14/h2-9H,11H2,1H3,(H,22,23)/b15-8+.
What are the key properties of (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide?
(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 345.23 g/mol, XLogP of 4.53, 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-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 71508328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).