1-(2,6-dichloro-3-fluorophenyl)-3-ethoxyprop-2-en-1-one

C11H9Cl2FO2 — CID 76951333

IUPAC1-(2,6-dichloro-3-fluorophenyl)-3-ethoxyprop-2-en-1-one
SMILESCCOC=CC(=O)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C11H9Cl2FO2/c1-2-16-6-5-9(15)10-7(12)3-4-8(14)11(10)13/h3-6H,2H2,1H3
InChIKeyIFVPZJMWPFHYGP-UHFFFAOYSA-N
MW263.10 g/mol
LogP3.87
Rot. Bonds4

About 1-(2,6-dichloro-3-fluorophenyl)-3-ethoxyprop-2-en-1-one

1-(2,6-dichloro-3-fluorophenyl)-3-ethoxyprop-2-en-1-one (PubChem CID 76951333) has the molecular formula C11H9Cl2FO2 and a molecular weight of 263.10 g/mol. Its IUPAC name is 1-(2,6-dichloro-3-fluorophenyl)-3-ethoxyprop-2-en-1-one.

Molecular Properties

Compound Name1-(2,6-dichloro-3-fluorophenyl)-3-ethoxyprop-2-en-1-one
PubChem CID76951333
Molecular FormulaC11H9Cl2FO2
Molecular Weight263.10 g/mol
Exact Mass262.00
IUPAC Name1-(2,6-dichloro-3-fluorophenyl)-3-ethoxyprop-2-en-1-one
SMILESCCOC=CC(=O)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C11H9Cl2FO2/c1-2-16-6-5-9(15)10-7(12)3-4-8(14)11(10)13/h3-6H,2H2,1H3
InChIKeyIFVPZJMWPFHYGP-UHFFFAOYSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.10
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(2,6-dichloro-3-fluorophenyl)-3-ethoxyprop-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

Related Compounds

1-(2,5-dichlorophenyl)-3-ethoxyprop-2-en-1-one
CID 76951460
sodium 3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-en-1-olate
CID 76951331
(E)-1-(2,4-dichlorophenyl)-3-ethoxyprop-2-en-1-one
CID 60869996
ethyl 2-(2-chloro-3,6-difluorophenyl)-2-oxoacetate
CID 117374756
ethyl 2-chloro-3,6-difluorobenzoate
CID 46311291
ethyl 6-chloro-3-fluoro-2-methylbenzoate
CID 130921289
sodium 2,6-dichloro-3-fluorobenzoate
CID 171476400
ethyl 6-bromo-2-chloro-3-fluorobenzoate
CID 129321242
4-[(E)-3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
CID 9042285
CID 88648552
CID 88648552
3-ethoxy-1-(2-methylphenyl)prop-2-en-1-one
CID 76951491
1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one
CID 76951531

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-3-fluorophenyl)-3-ethoxyprop-2-en-1-one?
The IUPAC name of 1-(2,6-dichloro-3-fluorophenyl)-3-ethoxyprop-2-en-1-one (CID 76951333) is 1-(2,6-dichloro-3-fluorophenyl)-3-ethoxyprop-2-en-1-one.
What is the SMILES notation for 1-(2,6-dichloro-3-fluorophenyl)-3-ethoxyprop-2-en-1-one?
The canonical SMILES for 1-(2,6-dichloro-3-fluorophenyl)-3-ethoxyprop-2-en-1-one is CCOC=CC(=O)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 1-(2,6-dichloro-3-fluorophenyl)-3-ethoxyprop-2-en-1-one?
The InChIKey is IFVPZJMWPFHYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2FO2/c1-2-16-6-5-9(15)10-7(12)3-4-8(14)11(10)13/h3-6H,2H2,1H3.
What are the key properties of 1-(2,6-dichloro-3-fluorophenyl)-3-ethoxyprop-2-en-1-one?
1-(2,6-dichloro-3-fluorophenyl)-3-ethoxyprop-2-en-1-one has a molecular weight of 263.10 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-3-fluorophenyl)-3-ethoxyprop-2-en-1-one is sourced from PubChem (CID 76951333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).