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

C22H24F2O3 — CID 67939819

IUPAC2-fluoro-4-(4-fluorophenyl)-3-(4-propoxycyclohexyl)benzoic acid
SMILESCCCOC1CCC(c2c(-c3ccc(F)cc3)ccc(C(=O)O)c2F)CC1
InChIInChI=1S/C22H24F2O3/c1-2-13-27-17-9-5-15(6-10-17)20-18(14-3-7-16(23)8-4-14)11-12-19(21(20)24)22(25)26/h3-4,7-8,11-12,15,17H,2,5-6,9-10,13H2,1H3,(H,25,26)
InChIKeyIBZDZFZJEDTLJW-UHFFFAOYSA-N
MW374.43 g/mol
LogP5.78
Rot. Bonds6

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

2-fluoro-4-(4-fluorophenyl)-3-(4-propoxycyclohexyl)benzoic acid (PubChem CID 67939819) has the molecular formula C22H24F2O3 and a molecular weight of 374.43 g/mol. Its IUPAC name is 2-fluoro-4-(4-fluorophenyl)-3-(4-propoxycyclohexyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(4-fluorophenyl)-3-(4-propoxycyclohexyl)benzoic acid
PubChem CID67939819
Molecular FormulaC22H24F2O3
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name2-fluoro-4-(4-fluorophenyl)-3-(4-propoxycyclohexyl)benzoic acid
SMILESCCCOC1CCC(c2c(-c3ccc(F)cc3)ccc(C(=O)O)c2F)CC1
InChIInChI=1S/C22H24F2O3/c1-2-13-27-17-9-5-15(6-10-17)20-18(14-3-7-16(23)8-4-14)11-12-19(21(20)24)22(25)26/h3-4,7-8,11-12,15,17H,2,5-6,9-10,13H2,1H3,(H,25,26)
InChIKeyIBZDZFZJEDTLJW-UHFFFAOYSA-N
XLogP5.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.43
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-butoxycyclohexyl)-2-fluoro-4-(4-fluorophenyl)benzoic acid
CID 67939757
[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
1-[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]phenyl]-2,3-difluoro-4-propylbenzene
CID 67734076
1-ethyl-2,3-difluoro-4-(4-fluorophenyl)benzene;1-(fluoromethoxy)-4-methylcyclohexane
CID 91103793
2-carboxy-4-cyclopropyl-5-(4-fluorophenyl)phenolate
CID 131746407
2-bromo-3-fluoro-4-(3-propoxypiperidin-1-yl)benzoic acid
CID 107540244
4-but-3-enyl-2-fluoro-1-[4-(4-propoxycyclohexyl)phenyl]benzene
CID 139749386
2-fluoro-1-(4-fluorophenyl)-3-[(4-hexoxycyclohexyl)methoxy]benzene
CID 173376489
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
3-cyclopropyl-4-(3,3-dimethylcyclohexyl)oxy-2-fluorobenzoic acid
CID 141398512

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-fluorophenyl)-3-(4-propoxycyclohexyl)benzoic acid?
The IUPAC name of 2-fluoro-4-(4-fluorophenyl)-3-(4-propoxycyclohexyl)benzoic acid (CID 67939819) is 2-fluoro-4-(4-fluorophenyl)-3-(4-propoxycyclohexyl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(4-fluorophenyl)-3-(4-propoxycyclohexyl)benzoic acid?
The canonical SMILES for 2-fluoro-4-(4-fluorophenyl)-3-(4-propoxycyclohexyl)benzoic acid is CCCOC1CCC(c2c(-c3ccc(F)cc3)ccc(C(=O)O)c2F)CC1.
What is the InChIKey of 2-fluoro-4-(4-fluorophenyl)-3-(4-propoxycyclohexyl)benzoic acid?
The InChIKey is IBZDZFZJEDTLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2O3/c1-2-13-27-17-9-5-15(6-10-17)20-18(14-3-7-16(23)8-4-14)11-12-19(21(20)24)22(25)26/h3-4,7-8,11-12,15,17H,2,5-6,9-10,13H2,1H3,(H,25,26).
What are the key properties of 2-fluoro-4-(4-fluorophenyl)-3-(4-propoxycyclohexyl)benzoic acid?
2-fluoro-4-(4-fluorophenyl)-3-(4-propoxycyclohexyl)benzoic acid has a molecular weight of 374.43 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-fluorophenyl)-3-(4-propoxycyclohexyl)benzoic acid is sourced from PubChem (CID 67939819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).