1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]nonane-2,6-dione

C33H30F4O4 — CID 91406001

IUPAC1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]nonane-2,6-dione
SMILESCCCC(=O)CCCC(=O)COc1ccccc1C1CC(c2ccc(F)cc2)C=C1C(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C33H30F4O4/c1-2-6-24(38)7-5-8-25(39)19-41-31-10-4-3-9-26(31)27-15-21(20-11-13-22(34)14-12-20)16-28(27)33(40)32-29(36)17-23(35)18-30(32)37/h3-4,9-14,16-18,21,27H,2,5-8,15,19H2,1H3
InChIKeyNGRGTKZNOCCQQI-UHFFFAOYSA-N
MW566.59 g/mol
LogP7.81
Rot. Bonds13

About 1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]nonane-2,6-dione

1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]nonane-2,6-dione (PubChem CID 91406001) has the molecular formula C33H30F4O4 and a molecular weight of 566.59 g/mol. Its IUPAC name is 1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]nonane-2,6-dione.

Molecular Properties

Compound Name1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]nonane-2,6-dione
PubChem CID91406001
Molecular FormulaC33H30F4O4
Molecular Weight566.59 g/mol
Exact Mass566.21
IUPAC Name1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]nonane-2,6-dione
SMILESCCCC(=O)CCCC(=O)COc1ccccc1C1CC(c2ccc(F)cc2)C=C1C(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C33H30F4O4/c1-2-6-24(38)7-5-8-25(39)19-41-31-10-4-3-9-26(31)27-15-21(20-11-13-22(34)14-12-20)16-28(27)33(40)32-29(36)17-23(35)18-30(32)37/h3-4,9-14,16-18,21,27H,2,5-8,15,19H2,1H3
InChIKeyNGRGTKZNOCCQQI-UHFFFAOYSA-N
XLogP7.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.59
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]nonane-2,6-dione with MolForge

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Related Compounds

1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]-3-(4-methylphenyl)propan-2-one
CID 90852448
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-ethyl-3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenyl]decan-3-one
CID 90928201
[5-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)cyclopenten-1-yl]-(2,4,6-trifluorophenyl)methanone
CID 90798691
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-[3-[4-(4-fluorophenyl)-2-(2,4,5-trifluoro-3-methoxybenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]propan-2-one
CID 91566782
1-(2,5-difluorophenoxy)pentan-2-one
CID 63269916
1-(2-propoxyphenoxy)pentan-2-one
CID 62043591
1-[2-(trifluoromethyl)phenoxy]pentan-2-one
CID 62041643
[5-(2-ethylphenyl)-3-(4-methylphenyl)cyclopenten-1-yl]-(2-methylphenyl)methanone
CID 90820279
1-(4-fluoro-2-nitrophenoxy)pentan-2-one
CID 62368535

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]nonane-2,6-dione?
The IUPAC name of 1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]nonane-2,6-dione (CID 91406001) is 1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]nonane-2,6-dione.
What is the SMILES notation for 1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]nonane-2,6-dione?
The canonical SMILES for 1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]nonane-2,6-dione is CCCC(=O)CCCC(=O)COc1ccccc1C1CC(c2ccc(F)cc2)C=C1C(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of 1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]nonane-2,6-dione?
The InChIKey is NGRGTKZNOCCQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F4O4/c1-2-6-24(38)7-5-8-25(39)19-41-31-10-4-3-9-26(31)27-15-21(20-11-13-22(34)14-12-20)16-28(27)33(40)32-29(36)17-23(35)18-30(32)37/h3-4,9-14,16-18,21,27H,2,5-8,15,19H2,1H3.
What are the key properties of 1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]nonane-2,6-dione?
1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]nonane-2,6-dione has a molecular weight of 566.59 g/mol, XLogP of 7.81, 13 rotatable bonds, 0 hydrogen bond donors, and 4 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]nonane-2,6-dione is sourced from PubChem (CID 91406001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).