1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]phenyl]octan-3-one

C35H39FO2 — CID 58025771

IUPAC1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]phenyl]octan-3-one
SMILESCCCCCC(=O)CCc1cccc(C2CC(c3ccc(F)cc3)=CC2C(=O)c2ccccc2C)c1CC
InChIInChI=1S/C35H39FO2/c1-4-6-7-13-29(37)21-18-26-12-10-15-32(30(26)5-2)33-22-27(25-16-19-28(36)20-17-25)23-34(33)35(38)31-14-9-8-11-24(31)3/h8-12,14-17,19-20,23,33-34H,4-7,13,18,21-22H2,1-3H3
InChIKeyDFYGQMCESNRBGO-UHFFFAOYSA-N
MW510.69 g/mol
LogP8.85
Rot. Bonds12

About 1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]phenyl]octan-3-one

1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]phenyl]octan-3-one (PubChem CID 58025771) has the molecular formula C35H39FO2 and a molecular weight of 510.69 g/mol. Its IUPAC name is 1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]phenyl]octan-3-one.

Molecular Properties

Compound Name1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]phenyl]octan-3-one
PubChem CID58025771
Molecular FormulaC35H39FO2
Molecular Weight510.69 g/mol
Exact Mass510.29
IUPAC Name1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]phenyl]octan-3-one
SMILESCCCCCC(=O)CCc1cccc(C2CC(c3ccc(F)cc3)=CC2C(=O)c2ccccc2C)c1CC
InChIInChI=1S/C35H39FO2/c1-4-6-7-13-29(37)21-18-26-12-10-15-32(30(26)5-2)33-22-27(25-16-19-28(36)20-17-25)23-34(33)35(38)31-14-9-8-11-24(31)3/h8-12,14-17,19-20,23,33-34H,4-7,13,18,21-22H2,1-3H3
InChIKeyDFYGQMCESNRBGO-UHFFFAOYSA-N
XLogP8.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.69
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]phenyl]octan-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

1-[3-[2-[2-ethyl-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenyl]ethyl]phenyl]butan-1-one
CID 58025868
1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenyl]decan-3-one
CID 90928201
1-(2-methylphenyl)heptan-2-one
CID 61055450
1-(2,6-dimethylphenyl)undecan-2-one
CID 115792441
1-(2-methylphenyl)dodecane-1,2-dione
CID 4661081
1,5-bis(2-methylphenyl)pentan-3-one
CID 15191871
1-(2-methylphenyl)undecan-1-one
CID 63409592
1-(2-methylphenyl)nonan-1-one
CID 63409672
ethyl 6-(2-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 3373639
2-dodecylbenzenecarbothioic S-acid
CID 19748613
fluorobenzene;2-pentylbenzoic acid
CID 174772828
1,1'-biphenyl;heptadecan-9-one
CID 19613965

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]phenyl]octan-3-one?
The IUPAC name of 1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]phenyl]octan-3-one (CID 58025771) is 1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]phenyl]octan-3-one.
What is the SMILES notation for 1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]phenyl]octan-3-one?
The canonical SMILES for 1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]phenyl]octan-3-one is CCCCCC(=O)CCc1cccc(C2CC(c3ccc(F)cc3)=CC2C(=O)c2ccccc2C)c1CC.
What is the InChIKey of 1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]phenyl]octan-3-one?
The InChIKey is DFYGQMCESNRBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FO2/c1-4-6-7-13-29(37)21-18-26-12-10-15-32(30(26)5-2)33-22-27(25-16-19-28(36)20-17-25)23-34(33)35(38)31-14-9-8-11-24(31)3/h8-12,14-17,19-20,23,33-34H,4-7,13,18,21-22H2,1-3H3.
What are the key properties of 1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]phenyl]octan-3-one?
1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]phenyl]octan-3-one has a molecular weight of 510.69 g/mol, XLogP of 8.85, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]phenyl]octan-3-one is sourced from PubChem (CID 58025771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).