3-(3,4-difluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid

C17H16F2O5 — CID 66970037

IUPAC3-(3,4-difluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(F)c(F)c2)cc(C(=O)O)c1
InChIInChI=1S/C17H16F2O5/c1-10(9-22-2)23-13-5-11(17(20)21)6-14(7-13)24-12-3-4-15(18)16(19)8-12/h3-8,10H,9H2,1-2H3,(H,20,21)/t10-/m0/s1
InChIKeyLOMCMMQAKKMJMW-JTQLQIEISA-N
MW338.31 g/mol
LogP3.87
Rot. Bonds7

About 3-(3,4-difluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid

3-(3,4-difluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid (PubChem CID 66970037) has the molecular formula C17H16F2O5 and a molecular weight of 338.31 g/mol. Its IUPAC name is 3-(3,4-difluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-(3,4-difluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
PubChem CID66970037
Molecular FormulaC17H16F2O5
Molecular Weight338.31 g/mol
Exact Mass338.10
IUPAC Name3-(3,4-difluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(F)c(F)c2)cc(C(=O)O)c1
InChIInChI=1S/C17H16F2O5/c1-10(9-22-2)23-13-5-11(17(20)21)6-14(7-13)24-12-3-4-15(18)16(19)8-12/h3-8,10H,9H2,1-2H3,(H,20,21)/t10-/m0/s1
InChIKeyLOMCMMQAKKMJMW-JTQLQIEISA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3,4-difluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid with MolForge

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Related Compounds

3-[4-(azetidine-1-carbonyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzoic acid
CID 122417329
3-[(2R)-butan-2-yl]oxy-5-(4-fluorophenoxy)benzoic acid
CID 66969772
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate
CID 58265939
potassium;hydride;3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
CID 173004850
[2-fluoro-4-(1-methoxypropan-2-yloxy)phenyl]boronic acid
CID 65203767
4-[3-(1-methoxypropan-2-yloxy)-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid
CID 67489349
4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid
CID 58133630
ethane;3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-phenylethoxy)benzoic acid
CID 143606642
3-[(2S)-1-methoxypropan-2-yl]oxy-5-(3-methylphenoxy)benzamide
CID 141115227
3-[2-(azetidine-1-carbonyl)pyrimidin-5-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
CID 58180402
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59404949
6-[[3-(3-chlorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid
CID 54585589

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid?
The IUPAC name of 3-(3,4-difluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid (CID 66970037) is 3-(3,4-difluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid.
What is the SMILES notation for 3-(3,4-difluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid?
The canonical SMILES for 3-(3,4-difluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid is COC[C@H](C)Oc1cc(Oc2ccc(F)c(F)c2)cc(C(=O)O)c1.
What is the InChIKey of 3-(3,4-difluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid?
The InChIKey is LOMCMMQAKKMJMW-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16F2O5/c1-10(9-22-2)23-13-5-11(17(20)21)6-14(7-13)24-12-3-4-15(18)16(19)8-12/h3-8,10H,9H2,1-2H3,(H,20,21)/t10-/m0/s1.
What are the key properties of 3-(3,4-difluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid?
3-(3,4-difluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid has a molecular weight of 338.31 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid is sourced from PubChem (CID 66970037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).