3-(4-fluorophenoxy)-5-(2-methylpropoxy)benzoic acid

C17H17FO4 — CID 66970051

IUPAC3-(4-fluorophenoxy)-5-(2-methylpropoxy)benzoic acid
SMILESCC(C)COc1cc(Oc2ccc(F)cc2)cc(C(=O)O)c1
InChIInChI=1S/C17H17FO4/c1-11(2)10-21-15-7-12(17(19)20)8-16(9-15)22-14-5-3-13(18)4-6-14/h3-9,11H,10H2,1-2H3,(H,19,20)
InChIKeyDSEACJIDIGTVIX-UHFFFAOYSA-N
MW304.32 g/mol
LogP4.35
Rot. Bonds6

About 3-(4-fluorophenoxy)-5-(2-methylpropoxy)benzoic acid

3-(4-fluorophenoxy)-5-(2-methylpropoxy)benzoic acid (PubChem CID 66970051) has the molecular formula C17H17FO4 and a molecular weight of 304.32 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)-5-(2-methylpropoxy)benzoic acid.

Molecular Properties

Compound Name3-(4-fluorophenoxy)-5-(2-methylpropoxy)benzoic acid
PubChem CID66970051
Molecular FormulaC17H17FO4
Molecular Weight304.32 g/mol
Exact Mass304.11
IUPAC Name3-(4-fluorophenoxy)-5-(2-methylpropoxy)benzoic acid
SMILESCC(C)COc1cc(Oc2ccc(F)cc2)cc(C(=O)O)c1
InChIInChI=1S/C17H17FO4/c1-11(2)10-21-15-7-12(17(19)20)8-16(9-15)22-14-5-3-13(18)4-6-14/h3-9,11H,10H2,1-2H3,(H,19,20)
InChIKeyDSEACJIDIGTVIX-UHFFFAOYSA-N
XLogP4.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2R)-butan-2-yl]oxy-5-(4-fluorophenoxy)benzoic acid
CID 66969772
3,4-difluoro-5-(2-methylpropoxy)benzoic acid
CID 91655660
3-ethoxycarbonyl-5-(2-methylpropoxy)benzoic acid
CID 67305199
4-(4-fluorophenoxy)-3,5-dimethoxybenzoic acid
CID 170440928
5-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid
CID 139699920
3-(3,4-difluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
CID 66970037
3-(4-formylphenoxy)-5-(methoxymethoxy)benzoic acid
CID 23092980
4-(4-fluorophenoxy)-3-methoxybenzoic acid
CID 170440931
3,5-difluoro-4-(4-propan-2-ylphenoxy)benzoic acid
CID 63460686
6-(2-methylpropoxy)-1H-indole-2-carboxylic acid
CID 3548668
2,6-dimethyl-4-(2-methylpropoxy)benzoic acid
CID 59820032
2-hydroxy-4-(2-methylpropoxy)benzoic acid
CID 154092894

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenoxy)-5-(2-methylpropoxy)benzoic acid?
The IUPAC name of 3-(4-fluorophenoxy)-5-(2-methylpropoxy)benzoic acid (CID 66970051) is 3-(4-fluorophenoxy)-5-(2-methylpropoxy)benzoic acid.
What is the SMILES notation for 3-(4-fluorophenoxy)-5-(2-methylpropoxy)benzoic acid?
The canonical SMILES for 3-(4-fluorophenoxy)-5-(2-methylpropoxy)benzoic acid is CC(C)COc1cc(Oc2ccc(F)cc2)cc(C(=O)O)c1.
What is the InChIKey of 3-(4-fluorophenoxy)-5-(2-methylpropoxy)benzoic acid?
The InChIKey is DSEACJIDIGTVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO4/c1-11(2)10-21-15-7-12(17(19)20)8-16(9-15)22-14-5-3-13(18)4-6-14/h3-9,11H,10H2,1-2H3,(H,19,20).
What are the key properties of 3-(4-fluorophenoxy)-5-(2-methylpropoxy)benzoic acid?
3-(4-fluorophenoxy)-5-(2-methylpropoxy)benzoic acid has a molecular weight of 304.32 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenoxy)-5-(2-methylpropoxy)benzoic acid is sourced from PubChem (CID 66970051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).