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

C14H9FO5 — CID 28604714

IUPAC4-(1,3-benzodioxol-5-yloxy)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(Oc2ccc3c(c2)OCO3)c(F)c1
InChIInChI=1S/C14H9FO5/c15-10-5-8(14(16)17)1-3-11(10)20-9-2-4-12-13(6-9)19-7-18-12/h1-6H,7H2,(H,16,17)
InChIKeyMCGHERHTKZXUCD-UHFFFAOYSA-N
MW276.22 g/mol
LogP3.04
Rot. Bonds3

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

4-(1,3-benzodioxol-5-yloxy)-3-fluorobenzoic acid (PubChem CID 28604714) has the molecular formula C14H9FO5 and a molecular weight of 276.22 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yloxy)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yloxy)-3-fluorobenzoic acid
PubChem CID28604714
Molecular FormulaC14H9FO5
Molecular Weight276.22 g/mol
Exact Mass276.04
IUPAC Name4-(1,3-benzodioxol-5-yloxy)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(Oc2ccc3c(c2)OCO3)c(F)c1
InChIInChI=1S/C14H9FO5/c15-10-5-8(14(16)17)1-3-11(10)20-9-2-4-12-13(6-9)19-7-18-12/h1-6H,7H2,(H,16,17)
InChIKeyMCGHERHTKZXUCD-UHFFFAOYSA-N
XLogP3.04
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzodioxol-5-yloxy)-3,5-difluorobenzoic acid
CID 63076520
3-fluoro-4-(4-hydroxyphenoxy)benzoic acid
CID 165360541
3-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenoxy]benzoic acid
CID 146305965
[2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]methanamine
CID 43314084
3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid
CID 82039175
3-fluoro-4-[4-(1,1,1-trifluoropropan-2-yl)phenoxy]benzoic acid
CID 160556906
N-[1-[[4-(1,3-benzodioxol-5-yloxy)-3-fluorophenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 25232414
2-[(6-fluoro-1,3-benzodioxol-5-yl)oxy]acetic acid
CID 84680135
3-(1,3-benzodioxol-4-yloxy)benzoic acid
CID 57291744
2-(1,3-benzodioxol-5-yloxy)-1-(4-fluorophenyl)propan-1-one
CID 43413295
2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetic acid
CID 67621114
1,3-benzodioxol-5-yl 3-phenoxybenzoate
CID 4565190

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yloxy)-3-fluorobenzoic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yloxy)-3-fluorobenzoic acid (CID 28604714) is 4-(1,3-benzodioxol-5-yloxy)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yloxy)-3-fluorobenzoic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yloxy)-3-fluorobenzoic acid is O=C(O)c1ccc(Oc2ccc3c(c2)OCO3)c(F)c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yloxy)-3-fluorobenzoic acid?
The InChIKey is MCGHERHTKZXUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FO5/c15-10-5-8(14(16)17)1-3-11(10)20-9-2-4-12-13(6-9)19-7-18-12/h1-6H,7H2,(H,16,17).
What are the key properties of 4-(1,3-benzodioxol-5-yloxy)-3-fluorobenzoic acid?
4-(1,3-benzodioxol-5-yloxy)-3-fluorobenzoic acid has a molecular weight of 276.22 g/mol, XLogP of 3.04, 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-fluorobenzoic acid is sourced from PubChem (CID 28604714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).