7-[(1R,5R)-2-oxo-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid

C21H25F3O3 — CID 70006918

IUPAC7-[(1R,5R)-2-oxo-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1C(=O)CC[C@@H]1C=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H25F3O3/c22-21(23,24)17-12-8-15(9-13-17)7-10-16-11-14-19(25)18(16)5-3-1-2-4-6-20(26)27/h7-10,12-13,16,18H,1-6,11,14H2,(H,26,27)/t16-,18+/m0/s1
InChIKeyNCKOJPABJRZIFQ-FUHWJXTLSA-N
MW382.42 g/mol
LogP5.74
Rot. Bonds9

About 7-[(1R,5R)-2-oxo-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid

7-[(1R,5R)-2-oxo-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid (PubChem CID 70006918) has the molecular formula C21H25F3O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 7-[(1R,5R)-2-oxo-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,5R)-2-oxo-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid
PubChem CID70006918
Molecular FormulaC21H25F3O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name7-[(1R,5R)-2-oxo-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1C(=O)CC[C@@H]1C=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H25F3O3/c22-21(23,24)17-12-8-15(9-13-17)7-10-16-11-14-19(25)18(16)5-3-1-2-4-6-20(26)27/h7-10,12-13,16,18H,1-6,11,14H2,(H,26,27)/t16-,18+/m0/s1
InChIKeyNCKOJPABJRZIFQ-FUHWJXTLSA-N
XLogP5.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.42
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-[(1R,5R)-2-oxo-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,5R)-2-oxo-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,5R)-2-oxo-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid (CID 70006918) is 7-[(1R,5R)-2-oxo-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,5R)-2-oxo-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,5R)-2-oxo-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@H]1C(=O)CC[C@@H]1C=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 7-[(1R,5R)-2-oxo-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid?
The InChIKey is NCKOJPABJRZIFQ-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H25F3O3/c22-21(23,24)17-12-8-15(9-13-17)7-10-16-11-14-19(25)18(16)5-3-1-2-4-6-20(26)27/h7-10,12-13,16,18H,1-6,11,14H2,(H,26,27)/t16-,18+/m0/s1.
What are the key properties of 7-[(1R,5R)-2-oxo-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid?
7-[(1R,5R)-2-oxo-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid has a molecular weight of 382.42 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,5R)-2-oxo-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid is sourced from PubChem (CID 70006918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).