3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid

C15H12O5 — CID 82039175

IUPAC3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C15H12O5/c1-18-12-4-3-10(15(16)17)6-11(12)9-2-5-13-14(7-9)20-8-19-13/h2-7H,8H2,1H3,(H,16,17)
InChIKeyZUUPZGARTWLFLL-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.79
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid

3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid (PubChem CID 82039175) has the molecular formula C15H12O5 and a molecular weight of 272.26 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid
PubChem CID82039175
Molecular FormulaC15H12O5
Molecular Weight272.26 g/mol
Exact Mass272.07
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C15H12O5/c1-18-12-4-3-10(15(16)17)6-11(12)9-2-5-13-14(7-9)20-8-19-13/h2-7H,8H2,1H3,(H,16,17)
InChIKeyZUUPZGARTWLFLL-UHFFFAOYSA-N
XLogP2.79
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-4-chlorobenzoic acid
CID 39233116
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxy-N-methylbenzamide
CID 39741115
3-(3-hydroxyphenyl)-4-methoxybenzoic acid
CID 115045204
3-(furan-3-yl)-4-methoxybenzoic acid
CID 63948323
3-(3-bromophenyl)-4-methoxybenzoic acid
CID 115503797
3-(3-fluorophenyl)-4-methoxybenzoic acid
CID 39349091
4-[2-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyphenyl]ethyl]benzoic acid
CID 171715619
3-(2,3-dihydro-1H-indol-5-yl)-4-methoxybenzoic acid
CID 82039141
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxybenzoic acid
CID 45413467
7-(4-carboxy-2-methoxyphenoxy)-1,3-benzodioxole-5-carboxylic acid
CID 630392
4-(1,3-benzodioxol-5-yl)-7,8-dimethoxynaphthalen-2-ol
CID 102203361
3-[3-[(dimethylamino)methyl]phenyl]-4-methoxybenzoic acid
CID 82039455

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid (CID 82039175) is 3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid?
The InChIKey is ZUUPZGARTWLFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O5/c1-18-12-4-3-10(15(16)17)6-11(12)9-2-5-13-14(7-9)20-8-19-13/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid?
3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid has a molecular weight of 272.26 g/mol, XLogP of 2.79, 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-5-yl)-4-methoxybenzoic acid is sourced from PubChem (CID 82039175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).