2,6-difluoro-4-[1-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid

C30H35F5O2 — CID 57001020

IUPAC2,6-difluoro-4-[1-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid
SMILESCCCCCC1CCC(C2(c3cc(F)c(C(=O)O)c(F)c3-c3cc(F)c(F)c(F)c3)CCCCC2)CC1
InChIInChI=1S/C30H35F5O2/c1-2-3-5-8-18-9-11-20(12-10-18)30(13-6-4-7-14-30)21-17-22(31)26(29(36)37)28(35)25(21)19-15-23(32)27(34)24(33)16-19/h15-18,20H,2-14H2,1H3,(H,36,37)
InChIKeyZRTISJVCLWKPNV-UHFFFAOYSA-N
MW522.60 g/mol
LogP9.34
Rot. Bonds8

About 2,6-difluoro-4-[1-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid

2,6-difluoro-4-[1-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid (PubChem CID 57001020) has the molecular formula C30H35F5O2 and a molecular weight of 522.60 g/mol. Its IUPAC name is 2,6-difluoro-4-[1-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-4-[1-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid
PubChem CID57001020
Molecular FormulaC30H35F5O2
Molecular Weight522.60 g/mol
Exact Mass522.26
IUPAC Name2,6-difluoro-4-[1-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid
SMILESCCCCCC1CCC(C2(c3cc(F)c(C(=O)O)c(F)c3-c3cc(F)c(F)c(F)c3)CCCCC2)CC1
InChIInChI=1S/C30H35F5O2/c1-2-3-5-8-18-9-11-20(12-10-18)30(13-6-4-7-14-30)21-17-22(31)26(29(36)37)28(35)25(21)19-15-23(32)27(34)24(33)16-19/h15-18,20H,2-14H2,1H3,(H,36,37)
InChIKeyZRTISJVCLWKPNV-UHFFFAOYSA-N
XLogP9.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 59.34
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 2,6-difluoro-4-[1-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid with MolForge

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Related Compounds

2,6-difluoro-4-(4-pentylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid
CID 18410846
4-(4-pentylcyclohexyl)-2-(3,4,5-trifluorophenyl)benzoic acid
CID 70257779
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid
CID 18410732
4-pentyl-1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
CID 57165971
4-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
CID 46864015
2-fluoro-4-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-3-(3,4,5-trifluorophenyl)benzoic acid
CID 18410852
2,6-difluoro-4-[4-[(E)-hex-3-enyl]cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid
CID 18411020
1-(4-hexylcyclohexyl)cyclohexane-1-carboxylic acid
CID 67791495
(3,4-difluorophenyl) 1-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 18940082
1,3,8-trifluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid
CID 141020470
(3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate
CID 18646075
1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 20596680

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[1-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid?
The IUPAC name of 2,6-difluoro-4-[1-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid (CID 57001020) is 2,6-difluoro-4-[1-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid.
What is the SMILES notation for 2,6-difluoro-4-[1-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid?
The canonical SMILES for 2,6-difluoro-4-[1-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid is CCCCCC1CCC(C2(c3cc(F)c(C(=O)O)c(F)c3-c3cc(F)c(F)c(F)c3)CCCCC2)CC1.
What is the InChIKey of 2,6-difluoro-4-[1-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid?
The InChIKey is ZRTISJVCLWKPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F5O2/c1-2-3-5-8-18-9-11-20(12-10-18)30(13-6-4-7-14-30)21-17-22(31)26(29(36)37)28(35)25(21)19-15-23(32)27(34)24(33)16-19/h15-18,20H,2-14H2,1H3,(H,36,37).
What are the key properties of 2,6-difluoro-4-[1-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid?
2,6-difluoro-4-[1-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid has a molecular weight of 522.60 g/mol, XLogP of 9.34, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[1-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid is sourced from PubChem (CID 57001020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).