1-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid

C35H55FO2 — CID 57259397

IUPAC1-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
SMILESCCCCCC1CCC(C2CCC(C(=O)O)(c3ccc(CCC4CCC(CCC)CC4)cc3F)CC2)CC1
InChIInChI=1S/C35H55FO2/c1-3-5-6-8-27-15-18-30(19-16-27)31-21-23-35(24-22-31,34(37)38)32-20-17-29(25-33(32)36)14-13-28-11-9-26(7-4-2)10-12-28/h17,20,25-28,30-31H,3-16,18-19,21-24H2,1-2H3,(H,37,38)
InChIKeyGHCGZGZATJWBPD-UHFFFAOYSA-N
MW526.82 g/mol
LogP10.26
Rot. Bonds12

About 1-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid

1-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid (PubChem CID 57259397) has the molecular formula C35H55FO2 and a molecular weight of 526.82 g/mol. Its IUPAC name is 1-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
PubChem CID57259397
Molecular FormulaC35H55FO2
Molecular Weight526.82 g/mol
Exact Mass526.42
IUPAC Name1-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
SMILESCCCCCC1CCC(C2CCC(C(=O)O)(c3ccc(CCC4CCC(CCC)CC4)cc3F)CC2)CC1
InChIInChI=1S/C35H55FO2/c1-3-5-6-8-27-15-18-30(19-16-27)31-21-23-35(24-22-31,34(37)38)32-20-17-29(25-33(32)36)14-13-28-11-9-26(7-4-2)10-12-28/h17,20,25-28,30-31H,3-16,18-19,21-24H2,1-2H3,(H,37,38)
InChIKeyGHCGZGZATJWBPD-UHFFFAOYSA-N
XLogP10.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.82
LogP ≤ 510.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-(4-pentylcyclohexyl)-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid
CID 57164054
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-1,2-difluorobenzene
CID 14993441
4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid
CID 153328423
2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoyl chloride
CID 18792309
[4-[2-(4-butylcyclohexyl)ethyl]-2-fluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 54337985
1-[4-[2-(3,4-difluorophenyl)ethyl]phenyl]-4-propylcyclohexane-1-carboxylic acid
CID 67939995
1-(4-fluorophenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid
CID 57221369
2-fluoro-1-[2-[2-[2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]ethoxy]ethyl]-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzene
CID 140976267
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile
CID 67894337
4-pentyl-1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
CID 57165971
1-(4-butylcyclohexyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzene
CID 151687811
1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
CID 88636319

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid (CID 57259397) is 1-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid is CCCCCC1CCC(C2CCC(C(=O)O)(c3ccc(CCC4CCC(CCC)CC4)cc3F)CC2)CC1.
What is the InChIKey of 1-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid?
The InChIKey is GHCGZGZATJWBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55FO2/c1-3-5-6-8-27-15-18-30(19-16-27)31-21-23-35(24-22-31,34(37)38)32-20-17-29(25-33(32)36)14-13-28-11-9-26(7-4-2)10-12-28/h17,20,25-28,30-31H,3-16,18-19,21-24H2,1-2H3,(H,37,38).
What are the key properties of 1-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid?
1-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid has a molecular weight of 526.82 g/mol, XLogP of 10.26, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57259397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).