3-[cyclohexyl(methoxy)methoxy]-4-fluorobenzoic acid

C15H19FO4 — CID 170686635

IUPAC3-[cyclohexyl(methoxy)methoxy]-4-fluorobenzoic acid
SMILESCOC(Oc1cc(C(=O)O)ccc1F)C1CCCCC1
InChIInChI=1S/C15H19FO4/c1-19-15(10-5-3-2-4-6-10)20-13-9-11(14(17)18)7-8-12(13)16/h7-10,15H,2-6H2,1H3,(H,17,18)
InChIKeyJEDOBNFVIDDSET-UHFFFAOYSA-N
MW282.31 g/mol
LogP3.46
Rot. Bonds5

About 3-[cyclohexyl(methoxy)methoxy]-4-fluorobenzoic acid

3-[cyclohexyl(methoxy)methoxy]-4-fluorobenzoic acid (PubChem CID 170686635) has the molecular formula C15H19FO4 and a molecular weight of 282.31 g/mol. Its IUPAC name is 3-[cyclohexyl(methoxy)methoxy]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[cyclohexyl(methoxy)methoxy]-4-fluorobenzoic acid
PubChem CID170686635
Molecular FormulaC15H19FO4
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Name3-[cyclohexyl(methoxy)methoxy]-4-fluorobenzoic acid
SMILESCOC(Oc1cc(C(=O)O)ccc1F)C1CCCCC1
InChIInChI=1S/C15H19FO4/c1-19-15(10-5-3-2-4-6-10)20-13-9-11(14(17)18)7-8-12(13)16/h7-10,15H,2-6H2,1H3,(H,17,18)
InChIKeyJEDOBNFVIDDSET-UHFFFAOYSA-N
XLogP3.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethyl)benzoic acid
CID 170686548
N-cyclopentyl-4-fluoro-3-methoxybenzamide
CID 80948074
3-(1-tert-butylcyclopentyl)oxy-4-fluorobenzoic acid
CID 170686633
3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid
CID 107452338
3-cyclohexyl-4-methoxybenzoic acid
CID 21199438
4-fluoro-3-[(4-propan-2-ylcycloheptyl)amino]benzoic acid
CID 65086823
3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid
CID 107453171
4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 131617153
3-[[(1R)-1-cyclopentylethyl]sulfamoyl]-4-fluorobenzoic acid
CID 81389280
2-(5-bromo-2-fluorophenoxy)-2-cyclopropylacetic acid
CID 114671590
cyclohexylmethanediol;4-methoxycarbonylbenzoic acid
CID 175571680
4-fluoro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methoxybenzamide
CID 99776479

Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexyl(methoxy)methoxy]-4-fluorobenzoic acid?
The IUPAC name of 3-[cyclohexyl(methoxy)methoxy]-4-fluorobenzoic acid (CID 170686635) is 3-[cyclohexyl(methoxy)methoxy]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[cyclohexyl(methoxy)methoxy]-4-fluorobenzoic acid?
The canonical SMILES for 3-[cyclohexyl(methoxy)methoxy]-4-fluorobenzoic acid is COC(Oc1cc(C(=O)O)ccc1F)C1CCCCC1.
What is the InChIKey of 3-[cyclohexyl(methoxy)methoxy]-4-fluorobenzoic acid?
The InChIKey is JEDOBNFVIDDSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO4/c1-19-15(10-5-3-2-4-6-10)20-13-9-11(14(17)18)7-8-12(13)16/h7-10,15H,2-6H2,1H3,(H,17,18).
What are the key properties of 3-[cyclohexyl(methoxy)methoxy]-4-fluorobenzoic acid?
3-[cyclohexyl(methoxy)methoxy]-4-fluorobenzoic acid has a molecular weight of 282.31 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexyl(methoxy)methoxy]-4-fluorobenzoic acid is sourced from PubChem (CID 170686635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).