(E)-1-[2-(4-chlorophenoxy)-4-fluorophenyl]-3-(dimethylamino)prop-2-en-1-one

C17H15ClFNO2 — CID 56590176

IUPAC(E)-1-[2-(4-chlorophenoxy)-4-fluorophenyl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1ccc(F)cc1Oc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClFNO2/c1-20(2)10-9-16(21)15-8-5-13(19)11-17(15)22-14-6-3-12(18)4-7-14/h3-11H,1-2H3/b10-9+
InChIKeyVDBQBNIHQRHFOK-MDZDMXLPSA-N
MW319.76 g/mol
LogP4.53
Rot. Bonds5

About (E)-1-[2-(4-chlorophenoxy)-4-fluorophenyl]-3-(dimethylamino)prop-2-en-1-one

(E)-1-[2-(4-chlorophenoxy)-4-fluorophenyl]-3-(dimethylamino)prop-2-en-1-one (PubChem CID 56590176) has the molecular formula C17H15ClFNO2 and a molecular weight of 319.76 g/mol. Its IUPAC name is (E)-1-[2-(4-chlorophenoxy)-4-fluorophenyl]-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(4-chlorophenoxy)-4-fluorophenyl]-3-(dimethylamino)prop-2-en-1-one
PubChem CID56590176
Molecular FormulaC17H15ClFNO2
Molecular Weight319.76 g/mol
Exact Mass319.08
IUPAC Name(E)-1-[2-(4-chlorophenoxy)-4-fluorophenyl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1ccc(F)cc1Oc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClFNO2/c1-20(2)10-9-16(21)15-8-5-13(19)11-17(15)22-14-6-3-12(18)4-7-14/h3-11H,1-2H3/b10-9+
InChIKeyVDBQBNIHQRHFOK-MDZDMXLPSA-N
XLogP4.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.76
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-[2-(4-chlorophenoxy)-4-fluorophenyl]-3-(dimethylamino)prop-2-en-1-one 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)-1-[2-(4-chlorophenoxy)-4-fluorophenyl]-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(4-chlorophenoxy)-4-fluorophenyl]-3-(dimethylamino)prop-2-en-1-one (CID 56590176) is (E)-1-[2-(4-chlorophenoxy)-4-fluorophenyl]-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(4-chlorophenoxy)-4-fluorophenyl]-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(4-chlorophenoxy)-4-fluorophenyl]-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C/C(=O)c1ccc(F)cc1Oc1ccc(Cl)cc1.
What is the InChIKey of (E)-1-[2-(4-chlorophenoxy)-4-fluorophenyl]-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is VDBQBNIHQRHFOK-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H15ClFNO2/c1-20(2)10-9-16(21)15-8-5-13(19)11-17(15)22-14-6-3-12(18)4-7-14/h3-11H,1-2H3/b10-9+.
What are the key properties of (E)-1-[2-(4-chlorophenoxy)-4-fluorophenyl]-3-(dimethylamino)prop-2-en-1-one?
(E)-1-[2-(4-chlorophenoxy)-4-fluorophenyl]-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 319.76 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(4-chlorophenoxy)-4-fluorophenyl]-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 56590176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).