3-(3,5-difluorophenoxy)-5-(1-methoxypropoxy)benzoic acid

C17H16F2O5 — CID 66921251

IUPAC3-(3,5-difluorophenoxy)-5-(1-methoxypropoxy)benzoic acid
SMILESCCC(OC)Oc1cc(Oc2cc(F)cc(F)c2)cc(C(=O)O)c1
InChIInChI=1S/C17H16F2O5/c1-3-16(22-2)24-14-5-10(17(20)21)4-13(9-14)23-15-7-11(18)6-12(19)8-15/h4-9,16H,3H2,1-2H3,(H,20,21)
InChIKeyISNBDCYHQMUMFO-UHFFFAOYSA-N
MW338.31 g/mol
LogP4.22
Rot. Bonds7

About 3-(3,5-difluorophenoxy)-5-(1-methoxypropoxy)benzoic acid

3-(3,5-difluorophenoxy)-5-(1-methoxypropoxy)benzoic acid (PubChem CID 66921251) has the molecular formula C17H16F2O5 and a molecular weight of 338.31 g/mol. Its IUPAC name is 3-(3,5-difluorophenoxy)-5-(1-methoxypropoxy)benzoic acid.

Molecular Properties

Compound Name3-(3,5-difluorophenoxy)-5-(1-methoxypropoxy)benzoic acid
PubChem CID66921251
Molecular FormulaC17H16F2O5
Molecular Weight338.31 g/mol
Exact Mass338.10
IUPAC Name3-(3,5-difluorophenoxy)-5-(1-methoxypropoxy)benzoic acid
SMILESCCC(OC)Oc1cc(Oc2cc(F)cc(F)c2)cc(C(=O)O)c1
InChIInChI=1S/C17H16F2O5/c1-3-16(22-2)24-14-5-10(17(20)21)4-13(9-14)23-15-7-11(18)6-12(19)8-15/h4-9,16H,3H2,1-2H3,(H,20,21)
InChIKeyISNBDCYHQMUMFO-UHFFFAOYSA-N
XLogP4.22
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R)-butan-2-yl]oxy-5-(4-fluorophenoxy)benzoic acid
CID 66969772
3-(1-methoxypropoxy)-5-[(2-methylphenyl)methoxy]benzoic acid
CID 66921158
3-methoxy-5-pentan-3-yloxybenzoic acid
CID 21061969
3-fluoro-5-propoxybenzoic acid
CID 91636267
3-(3,4-difluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
CID 66970037
3-ethoxy-5-pentan-3-yloxybenzoic acid
CID 21062026
3-(4-fluorophenoxy)-5-(2-methylpropoxy)benzoic acid
CID 66970051
4-butan-2-yloxy-3,5-difluorobenzoic acid
CID 63183576
N-(2,2-dimethoxyethyl)-3,5-difluorobenzamide
CID 55025954
3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)benzamide
CID 66921241
3-(3-bromo-5-fluorophenoxy)benzoic acid
CID 81332139
ethane;3-fluoro-5-phenylmethoxybenzoic acid
CID 144722944

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenoxy)-5-(1-methoxypropoxy)benzoic acid?
The IUPAC name of 3-(3,5-difluorophenoxy)-5-(1-methoxypropoxy)benzoic acid (CID 66921251) is 3-(3,5-difluorophenoxy)-5-(1-methoxypropoxy)benzoic acid.
What is the SMILES notation for 3-(3,5-difluorophenoxy)-5-(1-methoxypropoxy)benzoic acid?
The canonical SMILES for 3-(3,5-difluorophenoxy)-5-(1-methoxypropoxy)benzoic acid is CCC(OC)Oc1cc(Oc2cc(F)cc(F)c2)cc(C(=O)O)c1.
What is the InChIKey of 3-(3,5-difluorophenoxy)-5-(1-methoxypropoxy)benzoic acid?
The InChIKey is ISNBDCYHQMUMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O5/c1-3-16(22-2)24-14-5-10(17(20)21)4-13(9-14)23-15-7-11(18)6-12(19)8-15/h4-9,16H,3H2,1-2H3,(H,20,21).
What are the key properties of 3-(3,5-difluorophenoxy)-5-(1-methoxypropoxy)benzoic acid?
3-(3,5-difluorophenoxy)-5-(1-methoxypropoxy)benzoic acid has a molecular weight of 338.31 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenoxy)-5-(1-methoxypropoxy)benzoic acid is sourced from PubChem (CID 66921251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).