3-(1,3-benzodioxol-5-yl)benzoic acid

C14H10O4 — CID 2756678

IUPAC3-(1,3-benzodioxol-5-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H10O4/c15-14(16)11-3-1-2-9(6-11)10-4-5-12-13(7-10)18-8-17-12/h1-7H,8H2,(H,15,16)
InChIKeyKMYXCUZMLVHANR-UHFFFAOYSA-N
MW242.23 g/mol
LogP2.78
Rot. Bonds2

About 3-(1,3-benzodioxol-5-yl)benzoic acid

3-(1,3-benzodioxol-5-yl)benzoic acid (PubChem CID 2756678) has the molecular formula C14H10O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)benzoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)benzoic acid
PubChem CID2756678
Molecular FormulaC14H10O4
Molecular Weight242.23 g/mol
Exact Mass242.06
IUPAC Name3-(1,3-benzodioxol-5-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H10O4/c15-14(16)11-3-1-2-9(6-11)10-4-5-12-13(7-10)18-8-17-12/h1-7H,8H2,(H,15,16)
InChIKeyKMYXCUZMLVHANR-UHFFFAOYSA-N
XLogP2.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-Benzodioxole-5-carboxylic acid
CID 7196
Acetopiperone
CID 76622
3-(Benzodioxol-5-yl)propionic acid
CID 64810
5-Propanoyl-1,3-benzodioxole
CID 95682
PD-155080
CID 11742628
4'-Fluoro-3,4-(methylenedioxy)chalcone
CID 5346032
Methyl piperonylate
CID 67590
3,4-Methylenedioxycinnamic acid
CID 643181
(-)-Pluviatolide
CID 168759
2-Benzo[1,3]Dioxol-5-Ylmethyl-3-Benzyl-Succinic Acid
CID 5496627
2,3-Bis-Benzo(1,3)Dioxol-5-Ylmethyl-Succinic Acid
CID 5496628
(-)-Savinin
CID 5281867

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)benzoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)benzoic acid (CID 2756678) is 3-(1,3-benzodioxol-5-yl)benzoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)benzoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)benzoic acid is O=C(O)c1cccc(-c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)benzoic acid?
The InChIKey is KMYXCUZMLVHANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4/c15-14(16)11-3-1-2-9(6-11)10-4-5-12-13(7-10)18-8-17-12/h1-7H,8H2,(H,15,16).
What are the key properties of 3-(1,3-benzodioxol-5-yl)benzoic acid?
3-(1,3-benzodioxol-5-yl)benzoic acid has a molecular weight of 242.23 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)benzoic acid is sourced from PubChem (CID 2756678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).