1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]-3-(4-methylphenyl)propan-2-one

C34H26F4O3 — CID 90852448

IUPAC1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]-3-(4-methylphenyl)propan-2-one
SMILESCc1ccc(CC(=O)COc2ccccc2C2CC(c3ccc(F)cc3)C=C2C(=O)c2c(F)cc(F)cc2F)cc1
InChIInChI=1S/C34H26F4O3/c1-20-6-8-21(9-7-20)14-26(39)19-41-32-5-3-2-4-27(32)28-15-23(22-10-12-24(35)13-11-22)16-29(28)34(40)33-30(37)17-25(36)18-31(33)38/h2-13,16-18,23,28H,14-15,19H2,1H3
InChIKeyPFYZULNVLZAXOF-UHFFFAOYSA-N
MW558.57 g/mol
LogP7.82
Rot. Bonds9

About 1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]-3-(4-methylphenyl)propan-2-one

1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]-3-(4-methylphenyl)propan-2-one (PubChem CID 90852448) has the molecular formula C34H26F4O3 and a molecular weight of 558.57 g/mol. Its IUPAC name is 1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]-3-(4-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]-3-(4-methylphenyl)propan-2-one
PubChem CID90852448
Molecular FormulaC34H26F4O3
Molecular Weight558.57 g/mol
Exact Mass558.18
IUPAC Name1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]-3-(4-methylphenyl)propan-2-one
SMILESCc1ccc(CC(=O)COc2ccccc2C2CC(c3ccc(F)cc3)C=C2C(=O)c2c(F)cc(F)cc2F)cc1
InChIInChI=1S/C34H26F4O3/c1-20-6-8-21(9-7-20)14-26(39)19-41-32-5-3-2-4-27(32)28-15-23(22-10-12-24(35)13-11-22)16-29(28)34(40)33-30(37)17-25(36)18-31(33)38/h2-13,16-18,23,28H,14-15,19H2,1H3
InChIKeyPFYZULNVLZAXOF-UHFFFAOYSA-N
XLogP7.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.57
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
[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-[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-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenyl]decan-3-one
CID 90928201
1-[3-[4-(4-fluorophenyl)-2-(2,4,5-trifluoro-3-methoxybenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]propan-2-one
CID 91566782
[5-(2-ethylphenyl)-3-(4-methylphenyl)cyclopenten-1-yl]-(2-methylphenyl)methanone
CID 90820279
1-(4-fluorophenyl)-3-(2-methylsulfanylphenoxy)propan-2-one
CID 63648016
1-(2-bromo-4-fluorophenoxy)-3-(4-fluorophenyl)propan-2-one
CID 62031562
1-(2-fluoro-5-methylphenoxy)-3-(2-fluorophenyl)propan-2-one
CID 64854059
1-(4-fluorophenoxy)-3-phenylpropan-2-one
CID 43799903

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]-3-(4-methylphenyl)propan-2-one?
The IUPAC name of 1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]-3-(4-methylphenyl)propan-2-one (CID 90852448) is 1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]-3-(4-methylphenyl)propan-2-one.
What is the SMILES notation for 1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]-3-(4-methylphenyl)propan-2-one?
The canonical SMILES for 1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]-3-(4-methylphenyl)propan-2-one is Cc1ccc(CC(=O)COc2ccccc2C2CC(c3ccc(F)cc3)C=C2C(=O)c2c(F)cc(F)cc2F)cc1.
What is the InChIKey of 1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]-3-(4-methylphenyl)propan-2-one?
The InChIKey is PFYZULNVLZAXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F4O3/c1-20-6-8-21(9-7-20)14-26(39)19-41-32-5-3-2-4-27(32)28-15-23(22-10-12-24(35)13-11-22)16-29(28)34(40)33-30(37)17-25(36)18-31(33)38/h2-13,16-18,23,28H,14-15,19H2,1H3.
What are the key properties of 1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]-3-(4-methylphenyl)propan-2-one?
1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]-3-(4-methylphenyl)propan-2-one has a molecular weight of 558.57 g/mol, XLogP of 7.82, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]-3-(4-methylphenyl)propan-2-one is sourced from PubChem (CID 90852448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).