(E)-1-(6-acetyl-3-chloro-2-fluorophenyl)-4-methylpent-1-en-3-one

C14H14ClFO2 — CID 90441381

IUPAC(E)-1-(6-acetyl-3-chloro-2-fluorophenyl)-4-methylpent-1-en-3-one
SMILESCC(=O)c1ccc(Cl)c(F)c1/C=C/C(=O)C(C)C
InChIInChI=1S/C14H14ClFO2/c1-8(2)13(18)7-5-11-10(9(3)17)4-6-12(15)14(11)16/h4-8H,1-3H3/b7-5+
InChIKeyCITGEBYZXAHMJC-FNORWQNLSA-N
MW268.71 g/mol
LogP3.92
Rot. Bonds4

About (E)-1-(6-acetyl-3-chloro-2-fluorophenyl)-4-methylpent-1-en-3-one

(E)-1-(6-acetyl-3-chloro-2-fluorophenyl)-4-methylpent-1-en-3-one (PubChem CID 90441381) has the molecular formula C14H14ClFO2 and a molecular weight of 268.71 g/mol. Its IUPAC name is (E)-1-(6-acetyl-3-chloro-2-fluorophenyl)-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(6-acetyl-3-chloro-2-fluorophenyl)-4-methylpent-1-en-3-one
PubChem CID90441381
Molecular FormulaC14H14ClFO2
Molecular Weight268.71 g/mol
Exact Mass268.07
IUPAC Name(E)-1-(6-acetyl-3-chloro-2-fluorophenyl)-4-methylpent-1-en-3-one
SMILESCC(=O)c1ccc(Cl)c(F)c1/C=C/C(=O)C(C)C
InChIInChI=1S/C14H14ClFO2/c1-8(2)13(18)7-5-11-10(9(3)17)4-6-12(15)14(11)16/h4-8H,1-3H3/b7-5+
InChIKeyCITGEBYZXAHMJC-FNORWQNLSA-N
XLogP3.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.71
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-(6-acetyl-3-chloro-2-fluorophenyl)-4-methylpent-1-en-3-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

(Z)-1-(2,6-dichlorophenyl)-4-methylpent-1-en-3-one
CID 92531585
4-(3-chloro-2,6-difluorophenyl)but-3-en-2-one
CID 123503283
(E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one
CID 6284815
3-(3-chloro-2,6-difluorophenyl)prop-2-enoic acid
CID 2773558
4-chloro-3-fluoro-2-methylbenzoic acid
CID 15218738
methyl (E)-3-(3-chloro-6-cyano-2-fluorophenyl)prop-2-enoate
CID 140654578
3-acetyl-6-chloro-2-(difluoromethoxy)benzaldehyde
CID 171006600
3-acetyl-2-bromo-6-chlorobenzaldehyde
CID 171000511
1-(2-chloro-5-propan-2-ylphenyl)ethanone
CID 83988508
1-(2-chloro-5-fluorophenyl)-2-methylpropan-1-one
CID 105394181
1-(3-chloro-2-fluoro-6-iodophenyl)ethanone
CID 164892714
3-(2-bromo-4-chloro-3-fluorophenyl)-2-methylpropanoic acid
CID 117476290

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-acetyl-3-chloro-2-fluorophenyl)-4-methylpent-1-en-3-one?
The IUPAC name of (E)-1-(6-acetyl-3-chloro-2-fluorophenyl)-4-methylpent-1-en-3-one (CID 90441381) is (E)-1-(6-acetyl-3-chloro-2-fluorophenyl)-4-methylpent-1-en-3-one.
What is the SMILES notation for (E)-1-(6-acetyl-3-chloro-2-fluorophenyl)-4-methylpent-1-en-3-one?
The canonical SMILES for (E)-1-(6-acetyl-3-chloro-2-fluorophenyl)-4-methylpent-1-en-3-one is CC(=O)c1ccc(Cl)c(F)c1/C=C/C(=O)C(C)C.
What is the InChIKey of (E)-1-(6-acetyl-3-chloro-2-fluorophenyl)-4-methylpent-1-en-3-one?
The InChIKey is CITGEBYZXAHMJC-FNORWQNLSA-N. The full InChI is InChI=1S/C14H14ClFO2/c1-8(2)13(18)7-5-11-10(9(3)17)4-6-12(15)14(11)16/h4-8H,1-3H3/b7-5+.
What are the key properties of (E)-1-(6-acetyl-3-chloro-2-fluorophenyl)-4-methylpent-1-en-3-one?
(E)-1-(6-acetyl-3-chloro-2-fluorophenyl)-4-methylpent-1-en-3-one has a molecular weight of 268.71 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-acetyl-3-chloro-2-fluorophenyl)-4-methylpent-1-en-3-one is sourced from PubChem (CID 90441381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).