4-(1,3-benzodioxol-5-yloxy)-3,5-difluorobenzoic acid

C14H8F2O5 — CID 63076520

IUPAC4-(1,3-benzodioxol-5-yloxy)-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(Oc2ccc3c(c2)OCO3)c(F)c1
InChIInChI=1S/C14H8F2O5/c15-9-3-7(14(17)18)4-10(16)13(9)21-8-1-2-11-12(5-8)20-6-19-11/h1-5H,6H2,(H,17,18)
InChIKeyYHRFTOQTAMETJF-UHFFFAOYSA-N
MW294.21 g/mol
LogP3.18
Rot. Bonds3

About 4-(1,3-benzodioxol-5-yloxy)-3,5-difluorobenzoic acid

4-(1,3-benzodioxol-5-yloxy)-3,5-difluorobenzoic acid (PubChem CID 63076520) has the molecular formula C14H8F2O5 and a molecular weight of 294.21 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yloxy)-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yloxy)-3,5-difluorobenzoic acid
PubChem CID63076520
Molecular FormulaC14H8F2O5
Molecular Weight294.21 g/mol
Exact Mass294.03
IUPAC Name4-(1,3-benzodioxol-5-yloxy)-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(Oc2ccc3c(c2)OCO3)c(F)c1
InChIInChI=1S/C14H8F2O5/c15-9-3-7(14(17)18)4-10(16)13(9)21-8-1-2-11-12(5-8)20-6-19-11/h1-5H,6H2,(H,17,18)
InChIKeyYHRFTOQTAMETJF-UHFFFAOYSA-N
XLogP3.18
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.21
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzodioxol-5-yloxy)-3-fluorobenzoic acid
CID 28604714
2-(1,3-benzodioxol-5-yloxy)-3-fluorobenzaldehyde
CID 114067205
5-(1,3-benzodioxol-5-yloxy)-1H-indole-2-carboxylic acid
CID 5039380
3,5-difluoro-4-[3-(hydroxymethyl)phenoxy]benzoic acid
CID 63183962
1,3-benzodioxol-5-yl 3-phenoxybenzoate
CID 4565190
4-acetyloxy-3,5-difluorobenzoic acid
CID 139998591
2-(1,3-benzodioxol-5-yloxy)-1-(4-fluorophenyl)propan-1-one
CID 43413295
2-[6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]acetamide
CID 18629106
methyl 6-(1,3-benzodioxol-5-yloxy)-2-fluoropyridine-3-carboxylate
CID 18629122
[2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]methanamine
CID 43314084
3-amino-5-(1,3-benzodioxol-5-yl)benzoic acid
CID 53226204
(3R)-3-(1,3-benzodioxol-5-yloxy)butanoic acid
CID 93105125

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yloxy)-3,5-difluorobenzoic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yloxy)-3,5-difluorobenzoic acid (CID 63076520) is 4-(1,3-benzodioxol-5-yloxy)-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yloxy)-3,5-difluorobenzoic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yloxy)-3,5-difluorobenzoic acid is O=C(O)c1cc(F)c(Oc2ccc3c(c2)OCO3)c(F)c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yloxy)-3,5-difluorobenzoic acid?
The InChIKey is YHRFTOQTAMETJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2O5/c15-9-3-7(14(17)18)4-10(16)13(9)21-8-1-2-11-12(5-8)20-6-19-11/h1-5H,6H2,(H,17,18).
What are the key properties of 4-(1,3-benzodioxol-5-yloxy)-3,5-difluorobenzoic acid?
4-(1,3-benzodioxol-5-yloxy)-3,5-difluorobenzoic acid has a molecular weight of 294.21 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yloxy)-3,5-difluorobenzoic acid is sourced from PubChem (CID 63076520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).