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

C16H12Cl2FNO — CID 127034449

IUPAC(E)-3-(2,3-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(Cl)c1Cl)NCc1ccc(F)cc1
InChIInChI=1S/C16H12Cl2FNO/c17-14-3-1-2-12(16(14)18)6-9-15(21)20-10-11-4-7-13(19)8-5-11/h1-9H,10H2,(H,20,21)/b9-6+
InChIKeyQUESOTHKSVEUIB-RMKNXTFCSA-N
MW324.18 g/mol
LogP4.46
Rot. Bonds4

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

(E)-3-(2,3-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide (PubChem CID 127034449) has the molecular formula C16H12Cl2FNO and a molecular weight of 324.18 g/mol. Its IUPAC name is (E)-3-(2,3-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
PubChem CID127034449
Molecular FormulaC16H12Cl2FNO
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name(E)-3-(2,3-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(Cl)c1Cl)NCc1ccc(F)cc1
InChIInChI=1S/C16H12Cl2FNO/c17-14-3-1-2-12(16(14)18)6-9-15(21)20-10-11-4-7-13(19)8-5-11/h1-9H,10H2,(H,20,21)/b9-6+
InChIKeyQUESOTHKSVEUIB-RMKNXTFCSA-N
XLogP4.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 54.46
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)-3-(2,3-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide (CID 127034449) is (E)-3-(2,3-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide is O=C(/C=C/c1cccc(Cl)c1Cl)NCc1ccc(F)cc1.
What is the InChIKey of (E)-3-(2,3-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide?
The InChIKey is QUESOTHKSVEUIB-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H12Cl2FNO/c17-14-3-1-2-12(16(14)18)6-9-15(21)20-10-11-4-7-13(19)8-5-11/h1-9H,10H2,(H,20,21)/b9-6+.
What are the key properties of (E)-3-(2,3-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide?
(E)-3-(2,3-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide has a molecular weight of 324.18 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 127034449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).