(1E,4E)-1-(3-fluorophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one

C20H23FO — CID 44591362

IUPAC(1E,4E)-1-(3-fluorophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
SMILESCC1=C(/C=C/C(=O)/C=C/c2cccc(F)c2)C(C)(C)CCC1
InChIInChI=1S/C20H23FO/c1-15-6-5-13-20(2,3)19(15)12-11-18(22)10-9-16-7-4-8-17(21)14-16/h4,7-12,14H,5-6,13H2,1-3H3/b10-9+,12-11+
InChIKeySZRGBQDTKAABRK-HULFFUFUSA-N
MW298.40 g/mol
LogP5.49
Rot. Bonds4

About (1E,4E)-1-(3-fluorophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one

(1E,4E)-1-(3-fluorophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one (PubChem CID 44591362) has the molecular formula C20H23FO and a molecular weight of 298.40 g/mol. Its IUPAC name is (1E,4E)-1-(3-fluorophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(3-fluorophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
PubChem CID44591362
Molecular FormulaC20H23FO
Molecular Weight298.40 g/mol
Exact Mass298.17
IUPAC Name(1E,4E)-1-(3-fluorophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
SMILESCC1=C(/C=C/C(=O)/C=C/c2cccc(F)c2)C(C)(C)CCC1
InChIInChI=1S/C20H23FO/c1-15-6-5-13-20(2,3)19(15)12-11-18(22)10-9-16-7-4-8-17(21)14-16/h4,7-12,14H,5-6,13H2,1-3H3/b10-9+,12-11+
InChIKeySZRGBQDTKAABRK-HULFFUFUSA-N
XLogP5.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.40
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1E,4E)-1-(3-fluorophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-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

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-(3-fluorophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(3-fluorophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one (CID 44591362) is (1E,4E)-1-(3-fluorophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(3-fluorophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(3-fluorophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one is CC1=C(/C=C/C(=O)/C=C/c2cccc(F)c2)C(C)(C)CCC1.
What is the InChIKey of (1E,4E)-1-(3-fluorophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
The InChIKey is SZRGBQDTKAABRK-HULFFUFUSA-N. The full InChI is InChI=1S/C20H23FO/c1-15-6-5-13-20(2,3)19(15)12-11-18(22)10-9-16-7-4-8-17(21)14-16/h4,7-12,14H,5-6,13H2,1-3H3/b10-9+,12-11+.
What are the key properties of (1E,4E)-1-(3-fluorophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
(1E,4E)-1-(3-fluorophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one has a molecular weight of 298.40 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(3-fluorophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 44591362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).