2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid

C30H36F4O2 — CID 18410732

IUPAC2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid
SMILESCCCCCC1CCC(C2CCC(c3ccc(C(=O)O)c(F)c3-c3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C30H36F4O2/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)23-14-15-24(30(35)36)28(33)27(23)22-16-25(31)29(34)26(32)17-22/h14-21H,2-13H2,1H3,(H,35,36)
InChIKeyCOFZPLBXLXJDNG-UHFFFAOYSA-N
MW504.61 g/mol
LogP9.27
Rot. Bonds8

About 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid

2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid (PubChem CID 18410732) has the molecular formula C30H36F4O2 and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid
PubChem CID18410732
Molecular FormulaC30H36F4O2
Molecular Weight504.61 g/mol
Exact Mass504.27
IUPAC Name2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid
SMILESCCCCCC1CCC(C2CCC(c3ccc(C(=O)O)c(F)c3-c3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C30H36F4O2/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)23-14-15-24(30(35)36)28(33)27(23)22-16-25(31)29(34)26(32)17-22/h14-21H,2-13H2,1H3,(H,35,36)
InChIKeyCOFZPLBXLXJDNG-UHFFFAOYSA-N
XLogP9.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 59.27
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-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid with MolForge

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Related Compounds

2-fluoro-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid
CID 70178836
2,6-difluoro-4-(4-pentylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid
CID 18410846
2-fluoro-4-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-3-(3,4,5-trifluorophenyl)benzoic acid
CID 18410852
4-(4-pentylcyclohexyl)-2-(3,4,5-trifluorophenyl)benzoic acid
CID 70257779
2-fluoro-4-(4-prop-2-enylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid
CID 70178301
1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 20596680
1-[3-fluoro-2-methyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one
CID 118283767
4-octoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid
CID 67791494
1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67737924
1-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethanone
CID 142331736
2-fluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 118136052
2-fluoro-1-[4-(4-nonylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
CID 139779219

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid?
The IUPAC name of 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid (CID 18410732) is 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid?
The canonical SMILES for 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid is CCCCCC1CCC(C2CCC(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-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid?
The InChIKey is COFZPLBXLXJDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F4O2/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)23-14-15-24(30(35)36)28(33)27(23)22-16-25(31)29(34)26(32)17-22/h14-21H,2-13H2,1H3,(H,35,36).
What are the key properties of 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid?
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid has a molecular weight of 504.61 g/mol, XLogP of 9.27, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid is sourced from PubChem (CID 18410732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).