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

C36H30F4O3 — CID 90826257

IUPAC1-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]propan-2-one
SMILESCOc1c(CCc2cccc(CC(C)=O)c2)cccc1C1CC(c2ccc(F)cc2)C=C1C(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C36H30F4O3/c1-21(41)15-23-6-3-5-22(16-23)9-10-25-7-4-8-29(36(25)43-2)30-17-26(24-11-13-27(37)14-12-24)18-31(30)35(42)34-32(39)19-28(38)20-33(34)40/h3-8,11-14,16,18-20,26,30H,9-10,15,17H2,1-2H3
InChIKeyFISPVQGRZNVJEO-UHFFFAOYSA-N
MW586.63 g/mol
LogP8.25
Rot. Bonds10

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

1-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]propan-2-one (PubChem CID 90826257) has the molecular formula C36H30F4O3 and a molecular weight of 586.63 g/mol. Its IUPAC name is 1-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]propan-2-one
PubChem CID90826257
Molecular FormulaC36H30F4O3
Molecular Weight586.63 g/mol
Exact Mass586.21
IUPAC Name1-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]propan-2-one
SMILESCOc1c(CCc2cccc(CC(C)=O)c2)cccc1C1CC(c2ccc(F)cc2)C=C1C(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C36H30F4O3/c1-21(41)15-23-6-3-5-22(16-23)9-10-25-7-4-8-29(36(25)43-2)30-17-26(24-11-13-27(37)14-12-24)18-31(30)35(42)34-32(39)19-28(38)20-33(34)40/h3-8,11-14,16,18-20,26,30H,9-10,15,17H2,1-2H3
InChIKeyFISPVQGRZNVJEO-UHFFFAOYSA-N
XLogP8.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.63
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
[5-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)cyclopenten-1-yl]-(2,4,6-trifluorophenyl)methanone
CID 90798691
5-(cyclopenten-1-yl)-1-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]pentan-2-one
CID 91576670
1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]-3-(4-methylphenyl)propan-2-one
CID 90852448
1-[3-[4-(4-fluorophenyl)-2-(2,4,5-trifluoro-3-methoxybenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]propan-2-one
CID 91566782
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-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]nonane-2,6-dione
CID 91406001
1-(3,5-difluoro-2-methoxyphenyl)propan-2-one
CID 83880632
1-[3-[2-[3-[3-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenyl]ethyl]phenyl]ethanone
CID 67149443
[5-(2-ethylphenyl)-3-(4-methylphenyl)cyclopenten-1-yl]-(2-methylphenyl)methanone
CID 90820279
1-(3-fluoro-5-hydroxy-4-methoxyphenyl)propan-2-one
CID 117287591
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]propan-2-one?
The IUPAC name of 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) is 1-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]propan-2-one.
What is the SMILES notation for 1-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]propan-2-one?
The canonical SMILES for 1-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]propan-2-one is COc1c(CCc2cccc(CC(C)=O)c2)cccc1C1CC(c2ccc(F)cc2)C=C1C(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of 1-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]propan-2-one?
The InChIKey is FISPVQGRZNVJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F4O3/c1-21(41)15-23-6-3-5-22(16-23)9-10-25-7-4-8-29(36(25)43-2)30-17-26(24-11-13-27(37)14-12-24)18-31(30)35(42)34-32(39)19-28(38)20-33(34)40/h3-8,11-14,16,18-20,26,30H,9-10,15,17H2,1-2H3.
What are the key properties of 1-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]propan-2-one?
1-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]propan-2-one has a molecular weight of 586.63 g/mol, XLogP of 8.25, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]propan-2-one is sourced from PubChem (CID 90826257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).