(E)-N-butyl-3-(4-chlorophenyl)prop-2-enamide

C13H16ClNO — CID 5374017

IUPAC(E)-N-butyl-3-(4-chlorophenyl)prop-2-enamide
SMILESCCCCNC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO/c1-2-3-10-15-13(16)9-6-11-4-7-12(14)8-5-11/h4-9H,2-3,10H2,1H3,(H,15,16)/b9-6+
InChIKeySQGILRRWNIQQED-RMKNXTFCSA-N
MW237.73 g/mol
LogP3.27
Rot. Bonds5

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

(E)-N-butyl-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 5374017) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is (E)-N-butyl-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-butyl-3-(4-chlorophenyl)prop-2-enamide
PubChem CID5374017
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name(E)-N-butyl-3-(4-chlorophenyl)prop-2-enamide
SMILESCCCCNC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO/c1-2-3-10-15-13(16)9-6-11-4-7-12(14)8-5-11/h4-9H,2-3,10H2,1H3,(H,15,16)/b9-6+
InChIKeySQGILRRWNIQQED-RMKNXTFCSA-N
XLogP3.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.27
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-(4-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-butyl-3-(4-chlorophenyl)prop-2-enamide (CID 5374017) is (E)-N-butyl-3-(4-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-butyl-3-(4-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-butyl-3-(4-chlorophenyl)prop-2-enamide is CCCCNC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-N-butyl-3-(4-chlorophenyl)prop-2-enamide?
The InChIKey is SQGILRRWNIQQED-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-2-3-10-15-13(16)9-6-11-4-7-12(14)8-5-11/h4-9H,2-3,10H2,1H3,(H,15,16)/b9-6+.
What are the key properties of (E)-N-butyl-3-(4-chlorophenyl)prop-2-enamide?
(E)-N-butyl-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 237.73 g/mol, XLogP of 3.27, 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-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 5374017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).