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

C13H15Cl2NO — CID 6002621

IUPAC(E)-N-butyl-3-(2,4-dichlorophenyl)prop-2-enamide
SMILESCCCCNC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2NO/c1-2-3-8-16-13(17)7-5-10-4-6-11(14)9-12(10)15/h4-7,9H,2-3,8H2,1H3,(H,16,17)/b7-5+
InChIKeyRKKWZADCZLYXNH-FNORWQNLSA-N
MW272.18 g/mol
LogP3.92
Rot. Bonds5

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

(E)-N-butyl-3-(2,4-dichlorophenyl)prop-2-enamide (PubChem CID 6002621) has the molecular formula C13H15Cl2NO and a molecular weight of 272.18 g/mol. Its IUPAC name is (E)-N-butyl-3-(2,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-butyl-3-(2,4-dichlorophenyl)prop-2-enamide
PubChem CID6002621
Molecular FormulaC13H15Cl2NO
Molecular Weight272.18 g/mol
Exact Mass271.05
IUPAC Name(E)-N-butyl-3-(2,4-dichlorophenyl)prop-2-enamide
SMILESCCCCNC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2NO/c1-2-3-8-16-13(17)7-5-10-4-6-11(14)9-12(10)15/h4-7,9H,2-3,8H2,1H3,(H,16,17)/b7-5+
InChIKeyRKKWZADCZLYXNH-FNORWQNLSA-N
XLogP3.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-N-butyl-3-(2,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-butyl-3-(2,4-dichlorophenyl)prop-2-enamide (CID 6002621) is (E)-N-butyl-3-(2,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-butyl-3-(2,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-butyl-3-(2,4-dichlorophenyl)prop-2-enamide is CCCCNC(=O)/C=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-N-butyl-3-(2,4-dichlorophenyl)prop-2-enamide?
The InChIKey is RKKWZADCZLYXNH-FNORWQNLSA-N. The full InChI is InChI=1S/C13H15Cl2NO/c1-2-3-8-16-13(17)7-5-10-4-6-11(14)9-12(10)15/h4-7,9H,2-3,8H2,1H3,(H,16,17)/b7-5+.
What are the key properties of (E)-N-butyl-3-(2,4-dichlorophenyl)prop-2-enamide?
(E)-N-butyl-3-(2,4-dichlorophenyl)prop-2-enamide has a molecular weight of 272.18 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-3-(2,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 6002621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).