2-fluoro-4-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-3-(3,4,5-trifluorophenyl)benzoic acid

C34H38F4O2 — CID 18410852

IUPAC2-fluoro-4-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-3-(3,4,5-trifluorophenyl)benzoic acid
SMILESCCCCCCCC1CCC(CCc2ccc(-c3ccc(C(=O)O)c(F)c3-c3cc(F)c(F)c(F)c3)cc2)CC1
InChIInChI=1S/C34H38F4O2/c1-2-3-4-5-6-7-22-8-10-23(11-9-22)12-13-24-14-16-25(17-15-24)27-18-19-28(34(39)40)32(37)31(27)26-20-29(35)33(38)30(36)21-26/h14-23H,2-13H2,1H3,(H,39,40)
InChIKeyOAXMWTRGPHMDDR-UHFFFAOYSA-N
MW554.67 g/mol
LogP10.37
Rot. Bonds12

About 2-fluoro-4-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-3-(3,4,5-trifluorophenyl)benzoic acid

2-fluoro-4-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-3-(3,4,5-trifluorophenyl)benzoic acid (PubChem CID 18410852) has the molecular formula C34H38F4O2 and a molecular weight of 554.67 g/mol. Its IUPAC name is 2-fluoro-4-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-3-(3,4,5-trifluorophenyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-3-(3,4,5-trifluorophenyl)benzoic acid
PubChem CID18410852
Molecular FormulaC34H38F4O2
Molecular Weight554.67 g/mol
Exact Mass554.28
IUPAC Name2-fluoro-4-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-3-(3,4,5-trifluorophenyl)benzoic acid
SMILESCCCCCCCC1CCC(CCc2ccc(-c3ccc(C(=O)O)c(F)c3-c3cc(F)c(F)c(F)c3)cc2)CC1
InChIInChI=1S/C34H38F4O2/c1-2-3-4-5-6-7-22-8-10-23(11-9-22)12-13-24-14-16-25(17-15-24)27-18-19-28(34(39)40)32(37)31(27)26-20-29(35)33(38)30(36)21-26/h14-23H,2-13H2,1H3,(H,39,40)
InChIKeyOAXMWTRGPHMDDR-UHFFFAOYSA-N
XLogP10.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 510.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-fluoro-4-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-3-(3,4,5-trifluorophenyl)benzoic acid with MolForge

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Related Compounds

2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid
CID 18410732
4-(4-pentylcyclohexyl)-2-(3,4,5-trifluorophenyl)benzoic acid
CID 70257779
1-(4-chlorophenyl)-2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54097147
N-[4-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]phenyl]prop-2-enamide
CID 135214904
2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoyl chloride
CID 18792309
N-[3-[4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl]-N-methylprop-2-enamide
CID 134245530
2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene
CID 118858890
2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene
CID 67895821
2,6-difluoro-4-(4-pentylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid
CID 18410846
4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid
CID 153328423
4-(2,4-difluorophenyl)-2-(4-heptylphenyl)benzoic acid
CID 158231755
1-(4-chlorophenyl)-2-fluoro-4-[2-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54325474

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-3-(3,4,5-trifluorophenyl)benzoic acid?
The IUPAC name of 2-fluoro-4-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-3-(3,4,5-trifluorophenyl)benzoic acid (CID 18410852) is 2-fluoro-4-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-3-(3,4,5-trifluorophenyl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-3-(3,4,5-trifluorophenyl)benzoic acid?
The canonical SMILES for 2-fluoro-4-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-3-(3,4,5-trifluorophenyl)benzoic acid is CCCCCCCC1CCC(CCc2ccc(-c3ccc(C(=O)O)c(F)c3-c3cc(F)c(F)c(F)c3)cc2)CC1.
What is the InChIKey of 2-fluoro-4-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-3-(3,4,5-trifluorophenyl)benzoic acid?
The InChIKey is OAXMWTRGPHMDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F4O2/c1-2-3-4-5-6-7-22-8-10-23(11-9-22)12-13-24-14-16-25(17-15-24)27-18-19-28(34(39)40)32(37)31(27)26-20-29(35)33(38)30(36)21-26/h14-23H,2-13H2,1H3,(H,39,40).
What are the key properties of 2-fluoro-4-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-3-(3,4,5-trifluorophenyl)benzoic acid?
2-fluoro-4-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-3-(3,4,5-trifluorophenyl)benzoic acid has a molecular weight of 554.67 g/mol, XLogP of 10.37, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-3-(3,4,5-trifluorophenyl)benzoic acid is sourced from PubChem (CID 18410852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).