(E)-N-benzyl-3-(2,3-dichlorophenyl)prop-2-enamide

C16H13Cl2NO — CID 8713232

IUPAC(E)-N-benzyl-3-(2,3-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(Cl)c1Cl)NCc1ccccc1
InChIInChI=1S/C16H13Cl2NO/c17-14-8-4-7-13(16(14)18)9-10-15(20)19-11-12-5-2-1-3-6-12/h1-10H,11H2,(H,19,20)/b10-9+
InChIKeyNKYGBLVGZFSJRI-MDZDMXLPSA-N
MW306.19 g/mol
LogP4.32
Rot. Bonds4

About (E)-N-benzyl-3-(2,3-dichlorophenyl)prop-2-enamide

(E)-N-benzyl-3-(2,3-dichlorophenyl)prop-2-enamide (PubChem CID 8713232) has the molecular formula C16H13Cl2NO and a molecular weight of 306.19 g/mol. Its IUPAC name is (E)-N-benzyl-3-(2,3-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-3-(2,3-dichlorophenyl)prop-2-enamide
PubChem CID8713232
Molecular FormulaC16H13Cl2NO
Molecular Weight306.19 g/mol
Exact Mass305.04
IUPAC Name(E)-N-benzyl-3-(2,3-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(Cl)c1Cl)NCc1ccccc1
InChIInChI=1S/C16H13Cl2NO/c17-14-8-4-7-13(16(14)18)9-10-15(20)19-11-12-5-2-1-3-6-12/h1-10H,11H2,(H,19,20)/b10-9+
InChIKeyNKYGBLVGZFSJRI-MDZDMXLPSA-N
XLogP4.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-(2,3-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-3-(2,3-dichlorophenyl)prop-2-enamide (CID 8713232) is (E)-N-benzyl-3-(2,3-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-3-(2,3-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-3-(2,3-dichlorophenyl)prop-2-enamide is O=C(/C=C/c1cccc(Cl)c1Cl)NCc1ccccc1.
What is the InChIKey of (E)-N-benzyl-3-(2,3-dichlorophenyl)prop-2-enamide?
The InChIKey is NKYGBLVGZFSJRI-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H13Cl2NO/c17-14-8-4-7-13(16(14)18)9-10-15(20)19-11-12-5-2-1-3-6-12/h1-10H,11H2,(H,19,20)/b10-9+.
What are the key properties of (E)-N-benzyl-3-(2,3-dichlorophenyl)prop-2-enamide?
(E)-N-benzyl-3-(2,3-dichlorophenyl)prop-2-enamide has a molecular weight of 306.19 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-(2,3-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 8713232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).