(E)-3-(2-chloro-6-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide

C17H15ClFNO2 — CID 896171

IUPAC(E)-3-(2-chloro-6-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C=C/c2c(F)cccc2Cl)cc1
InChIInChI=1S/C17H15ClFNO2/c1-22-13-7-5-12(6-8-13)11-20-17(21)10-9-14-15(18)3-2-4-16(14)19/h2-10H,11H2,1H3,(H,20,21)/b10-9+
InChIKeyZMUXSBDGBUYPEB-MDZDMXLPSA-N
MW319.76 g/mol
LogP3.82
Rot. Bonds5

About (E)-3-(2-chloro-6-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide

(E)-3-(2-chloro-6-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 896171) has the molecular formula C17H15ClFNO2 and a molecular weight of 319.76 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
PubChem CID896171
Molecular FormulaC17H15ClFNO2
Molecular Weight319.76 g/mol
Exact Mass319.08
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C=C/c2c(F)cccc2Cl)cc1
InChIInChI=1S/C17H15ClFNO2/c1-22-13-7-5-12(6-8-13)11-20-17(21)10-9-14-15(18)3-2-4-16(14)19/h2-10H,11H2,1H3,(H,20,21)/b10-9+
InChIKeyZMUXSBDGBUYPEB-MDZDMXLPSA-N
XLogP3.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.76
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(2-chloro-6-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide (CID 896171) is (E)-3-(2-chloro-6-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide is COc1ccc(CNC(=O)/C=C/c2c(F)cccc2Cl)cc1.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The InChIKey is ZMUXSBDGBUYPEB-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H15ClFNO2/c1-22-13-7-5-12(6-8-13)11-20-17(21)10-9-14-15(18)3-2-4-16(14)19/h2-10H,11H2,1H3,(H,20,21)/b10-9+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
(E)-3-(2-chloro-6-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 319.76 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 896171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).