1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenyl]decan-3-one

C36H38F4O2 — CID 90928201

IUPAC1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenyl]decan-3-one
SMILESCCCCCCCC(=O)CCc1cccc(C2CC(c3ccc(F)cc3)C=C2C(=O)c2c(F)cc(F)cc2F)c1CC
InChIInChI=1S/C36H38F4O2/c1-3-5-6-7-8-11-28(41)18-15-24-10-9-12-30(29(24)4-2)31-19-25(23-13-16-26(37)17-14-23)20-32(31)36(42)35-33(39)21-27(38)22-34(35)40/h9-10,12-14,16-17,20-22,25,31H,3-8,11,15,18-19H2,1-2H3
InChIKeyHPXBEGCXRBDKSQ-UHFFFAOYSA-N
MW578.69 g/mol
LogP9.75
Rot. Bonds14

About 1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenyl]decan-3-one

1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenyl]decan-3-one (PubChem CID 90928201) has the molecular formula C36H38F4O2 and a molecular weight of 578.69 g/mol. Its IUPAC name is 1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenyl]decan-3-one.

Molecular Properties

Compound Name1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenyl]decan-3-one
PubChem CID90928201
Molecular FormulaC36H38F4O2
Molecular Weight578.69 g/mol
Exact Mass578.28
IUPAC Name1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenyl]decan-3-one
SMILESCCCCCCCC(=O)CCc1cccc(C2CC(c3ccc(F)cc3)C=C2C(=O)c2c(F)cc(F)cc2F)c1CC
InChIInChI=1S/C36H38F4O2/c1-3-5-6-7-8-11-28(41)18-15-24-10-9-12-30(29(24)4-2)31-19-25(23-13-16-26(37)17-14-23)20-32(31)36(42)35-33(39)21-27(38)22-34(35)40/h9-10,12-14,16-17,20-22,25,31H,3-8,11,15,18-19H2,1-2H3
InChIKeyHPXBEGCXRBDKSQ-UHFFFAOYSA-N
XLogP9.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.69
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]nonane-2,6-dione
CID 91406001
1-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]propan-2-one
CID 90826257
ethyl 2-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]acetate
CID 90745711
1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]phenyl]octan-3-one
CID 58025771
1-(2,4,6-trifluorophenyl)hexan-1-one
CID 43160560
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
2-hydroxy-6-(12-oxoheptadecyl)benzoic acid
CID 146683504
1-(2-fluorophenyl)octan-2-one
CID 62620630
1-(2,6-difluorophenyl)octan-1-one
CID 79522078
1-(2,4-difluorophenyl)dodecan-1-one
CID 65448734
1-(2,4-difluorophenyl)octane-1,3-dione
CID 43321124
2-ethyl-1,4-difluorobenzene;octane
CID 144692824

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenyl]decan-3-one?
The IUPAC name of 1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenyl]decan-3-one (CID 90928201) is 1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenyl]decan-3-one.
What is the SMILES notation for 1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenyl]decan-3-one?
The canonical SMILES for 1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenyl]decan-3-one is CCCCCCCC(=O)CCc1cccc(C2CC(c3ccc(F)cc3)C=C2C(=O)c2c(F)cc(F)cc2F)c1CC.
What is the InChIKey of 1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenyl]decan-3-one?
The InChIKey is HPXBEGCXRBDKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F4O2/c1-3-5-6-7-8-11-28(41)18-15-24-10-9-12-30(29(24)4-2)31-19-25(23-13-16-26(37)17-14-23)20-32(31)36(42)35-33(39)21-27(38)22-34(35)40/h9-10,12-14,16-17,20-22,25,31H,3-8,11,15,18-19H2,1-2H3.
What are the key properties of 1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenyl]decan-3-one?
1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenyl]decan-3-one has a molecular weight of 578.69 g/mol, XLogP of 9.75, 14 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-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenyl]decan-3-one is sourced from PubChem (CID 90928201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).