1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentyl]-2-methylhexane-1,3-dione

C25H35FO2 — CID 130328367

IUPAC1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentyl]-2-methylhexane-1,3-dione
SMILESCCCC(=O)C(C)C(=O)C1CCC(CCc2ccc(F)cc2C2CCCC2)C1
InChIInChI=1S/C25H35FO2/c1-3-6-24(27)17(2)25(28)21-12-10-18(15-21)9-11-20-13-14-22(26)16-23(20)19-7-4-5-8-19/h13-14,16-19,21H,3-12,15H2,1-2H3
InChIKeyIDCIMZLAAGZWLM-UHFFFAOYSA-N
MW386.55 g/mol
LogP6.41
Rot. Bonds9

About 1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentyl]-2-methylhexane-1,3-dione

1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentyl]-2-methylhexane-1,3-dione (PubChem CID 130328367) has the molecular formula C25H35FO2 and a molecular weight of 386.55 g/mol. Its IUPAC name is 1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentyl]-2-methylhexane-1,3-dione.

Molecular Properties

Compound Name1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentyl]-2-methylhexane-1,3-dione
PubChem CID130328367
Molecular FormulaC25H35FO2
Molecular Weight386.55 g/mol
Exact Mass386.26
IUPAC Name1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentyl]-2-methylhexane-1,3-dione
SMILESCCCC(=O)C(C)C(=O)C1CCC(CCc2ccc(F)cc2C2CCCC2)C1
InChIInChI=1S/C25H35FO2/c1-3-6-24(27)17(2)25(28)21-12-10-18(15-21)9-11-20-13-14-22(26)16-23(20)19-7-4-5-8-19/h13-14,16-19,21H,3-12,15H2,1-2H3
InChIKeyIDCIMZLAAGZWLM-UHFFFAOYSA-N
XLogP6.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.55
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentyl]-2-methylhexane-1,3-dione 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 1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentyl]-2-methylhexane-1,3-dione?
The IUPAC name of 1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentyl]-2-methylhexane-1,3-dione (CID 130328367) is 1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentyl]-2-methylhexane-1,3-dione.
What is the SMILES notation for 1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentyl]-2-methylhexane-1,3-dione?
The canonical SMILES for 1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentyl]-2-methylhexane-1,3-dione is CCCC(=O)C(C)C(=O)C1CCC(CCc2ccc(F)cc2C2CCCC2)C1.
What is the InChIKey of 1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentyl]-2-methylhexane-1,3-dione?
The InChIKey is IDCIMZLAAGZWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FO2/c1-3-6-24(27)17(2)25(28)21-12-10-18(15-21)9-11-20-13-14-22(26)16-23(20)19-7-4-5-8-19/h13-14,16-19,21H,3-12,15H2,1-2H3.
What are the key properties of 1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentyl]-2-methylhexane-1,3-dione?
1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentyl]-2-methylhexane-1,3-dione has a molecular weight of 386.55 g/mol, XLogP of 6.41, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentyl]-2-methylhexane-1,3-dione is sourced from PubChem (CID 130328367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).