3-(1,3-benzodioxol-4-yloxy)benzoic acid

C14H10O5 — CID 57291744

IUPAC3-(1,3-benzodioxol-4-yloxy)benzoic acid
SMILESO=C(O)c1cccc(Oc2cccc3c2OCO3)c1
InChIInChI=1S/C14H10O5/c15-14(16)9-3-1-4-10(7-9)19-12-6-2-5-11-13(12)18-8-17-11/h1-7H,8H2,(H,15,16)
InChIKeySMAMCZCOGHRUEY-UHFFFAOYSA-N
MW258.23 g/mol
LogP2.91
Rot. Bonds3

About 3-(1,3-benzodioxol-4-yloxy)benzoic acid

3-(1,3-benzodioxol-4-yloxy)benzoic acid (PubChem CID 57291744) has the molecular formula C14H10O5 and a molecular weight of 258.23 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-yloxy)benzoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-yloxy)benzoic acid
PubChem CID57291744
Molecular FormulaC14H10O5
Molecular Weight258.23 g/mol
Exact Mass258.05
IUPAC Name3-(1,3-benzodioxol-4-yloxy)benzoic acid
SMILESO=C(O)c1cccc(Oc2cccc3c2OCO3)c1
InChIInChI=1S/C14H10O5/c15-14(16)9-3-1-4-10(7-9)19-12-6-2-5-11-13(12)18-8-17-11/h1-7H,8H2,(H,15,16)
InChIKeySMAMCZCOGHRUEY-UHFFFAOYSA-N
XLogP2.91
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-benzodioxol-4-yloxy)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetic acid
CID 67621114
3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid
CID 63942868
2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetonitrile
CID 70190784
3-[(2-chloro-3-pyridinyl)oxy]benzoic acid
CID 71564649
1,3-benzodioxol-5-yl 3-phenoxybenzoate
CID 4565190
4-(1,3-benzodioxol-5-yloxy)-3-fluorobenzoic acid
CID 28604714
7-(4-carboxy-2-methoxyphenoxy)-1,3-benzodioxole-5-carboxylic acid
CID 630392
3-[2-chloro-3-(trifluoromethyl)phenoxy]benzoic acid
CID 71326930
3-(2-cyano-3-fluorophenoxy)benzoic acid
CID 63943454
[3-[(4-aminophenyl)carbamoyl]phenyl] acetate;benzene-1,4-diamine;1,3-benzodioxole-4-carboxylic acid
CID 70187586
3-(2-ethylsulfonylphenoxy)benzoic acid
CID 61395540
3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 70550616

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-4-yloxy)benzoic acid?
The IUPAC name of 3-(1,3-benzodioxol-4-yloxy)benzoic acid (CID 57291744) is 3-(1,3-benzodioxol-4-yloxy)benzoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-4-yloxy)benzoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-4-yloxy)benzoic acid is O=C(O)c1cccc(Oc2cccc3c2OCO3)c1.
What is the InChIKey of 3-(1,3-benzodioxol-4-yloxy)benzoic acid?
The InChIKey is SMAMCZCOGHRUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O5/c15-14(16)9-3-1-4-10(7-9)19-12-6-2-5-11-13(12)18-8-17-11/h1-7H,8H2,(H,15,16).
What are the key properties of 3-(1,3-benzodioxol-4-yloxy)benzoic acid?
3-(1,3-benzodioxol-4-yloxy)benzoic acid has a molecular weight of 258.23 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-4-yloxy)benzoic acid is sourced from PubChem (CID 57291744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).