3-(4-butoxycyclohexyl)-2-fluoro-4-(4-fluorophenyl)benzoic acid

C23H26F2O3 — CID 67939757

IUPAC3-(4-butoxycyclohexyl)-2-fluoro-4-(4-fluorophenyl)benzoic acid
SMILESCCCCOC1CCC(c2c(-c3ccc(F)cc3)ccc(C(=O)O)c2F)CC1
InChIInChI=1S/C23H26F2O3/c1-2-3-14-28-18-10-6-16(7-11-18)21-19(15-4-8-17(24)9-5-15)12-13-20(22(21)25)23(26)27/h4-5,8-9,12-13,16,18H,2-3,6-7,10-11,14H2,1H3,(H,26,27)
InChIKeyOHICKMHUZVTFDC-UHFFFAOYSA-N
MW388.45 g/mol
LogP6.17
Rot. Bonds7

About 3-(4-butoxycyclohexyl)-2-fluoro-4-(4-fluorophenyl)benzoic acid

3-(4-butoxycyclohexyl)-2-fluoro-4-(4-fluorophenyl)benzoic acid (PubChem CID 67939757) has the molecular formula C23H26F2O3 and a molecular weight of 388.45 g/mol. Its IUPAC name is 3-(4-butoxycyclohexyl)-2-fluoro-4-(4-fluorophenyl)benzoic acid.

Molecular Properties

Compound Name3-(4-butoxycyclohexyl)-2-fluoro-4-(4-fluorophenyl)benzoic acid
PubChem CID67939757
Molecular FormulaC23H26F2O3
Molecular Weight388.45 g/mol
Exact Mass388.19
IUPAC Name3-(4-butoxycyclohexyl)-2-fluoro-4-(4-fluorophenyl)benzoic acid
SMILESCCCCOC1CCC(c2c(-c3ccc(F)cc3)ccc(C(=O)O)c2F)CC1
InChIInChI=1S/C23H26F2O3/c1-2-3-14-28-18-10-6-16(7-11-18)21-19(15-4-8-17(24)9-5-15)12-13-20(22(21)25)23(26)27/h4-5,8-9,12-13,16,18H,2-3,6-7,10-11,14H2,1H3,(H,26,27)
InChIKeyOHICKMHUZVTFDC-UHFFFAOYSA-N
XLogP6.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.45
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(4-fluorophenyl)-3-(4-propoxycyclohexyl)benzoic acid
CID 67939819
[3-fluoro-4-(4-fluorophenyl)phenyl] 4-hexoxycyclohexane-1-carboxylate
CID 57288769
[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]cyclohexyl] 4-butoxy-2,3-difluorobenzoate
CID 89431052
2-fluoro-1-(4-fluorophenyl)-3-[(4-hexoxycyclohexyl)methoxy]benzene
CID 173376489
1-(4-butoxycyclohexyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene
CID 89430551
1-(4-ethylphenyl)-2-fluoro-4-[4-[4-(4-methylcyclohexyl)oxybutoxy]cyclohexyl]benzene
CID 59265436
2-(4-decoxy-2,3-difluorophenyl)-4-(4-decoxy-3-fluorophenyl)benzoic acid
CID 67899323
1-ethyl-2,3-difluoro-4-(4-fluorophenyl)benzene;1-(fluoromethoxy)-4-methylcyclohexane
CID 91103793
4-(2,4-difluorophenyl)-2-(4-heptylphenyl)benzoic acid
CID 158231755
2-(4-decoxyphenyl)-3-fluoro-4-hydroxybenzoic acid
CID 19933694
4-ethoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172717464
1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-2-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene
CID 89430021

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxycyclohexyl)-2-fluoro-4-(4-fluorophenyl)benzoic acid?
The IUPAC name of 3-(4-butoxycyclohexyl)-2-fluoro-4-(4-fluorophenyl)benzoic acid (CID 67939757) is 3-(4-butoxycyclohexyl)-2-fluoro-4-(4-fluorophenyl)benzoic acid.
What is the SMILES notation for 3-(4-butoxycyclohexyl)-2-fluoro-4-(4-fluorophenyl)benzoic acid?
The canonical SMILES for 3-(4-butoxycyclohexyl)-2-fluoro-4-(4-fluorophenyl)benzoic acid is CCCCOC1CCC(c2c(-c3ccc(F)cc3)ccc(C(=O)O)c2F)CC1.
What is the InChIKey of 3-(4-butoxycyclohexyl)-2-fluoro-4-(4-fluorophenyl)benzoic acid?
The InChIKey is OHICKMHUZVTFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2O3/c1-2-3-14-28-18-10-6-16(7-11-18)21-19(15-4-8-17(24)9-5-15)12-13-20(22(21)25)23(26)27/h4-5,8-9,12-13,16,18H,2-3,6-7,10-11,14H2,1H3,(H,26,27).
What are the key properties of 3-(4-butoxycyclohexyl)-2-fluoro-4-(4-fluorophenyl)benzoic acid?
3-(4-butoxycyclohexyl)-2-fluoro-4-(4-fluorophenyl)benzoic acid has a molecular weight of 388.45 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxycyclohexyl)-2-fluoro-4-(4-fluorophenyl)benzoic acid is sourced from PubChem (CID 67939757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).