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

C14H10O4 — CID 2756679

IUPAC4-(1,3-benzodioxol-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C14H10O4/c15-14(16)10-3-1-9(2-4-10)11-5-6-12-13(7-11)18-8-17-12/h1-7H,8H2,(H,15,16)
InChIKeyQZKDXSOKZHLFHE-UHFFFAOYSA-N
MW242.23 g/mol
LogP2.78
Rot. Bonds2

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

4-(1,3-benzodioxol-5-yl)benzoic acid (PubChem CID 2756679) has the molecular formula C14H10O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)benzoic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)benzoic acid
PubChem CID2756679
Molecular FormulaC14H10O4
Molecular Weight242.23 g/mol
Exact Mass242.06
IUPAC Name4-(1,3-benzodioxol-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C14H10O4/c15-14(16)10-3-1-9(2-4-10)11-5-6-12-13(7-11)18-8-17-12/h1-7H,8H2,(H,15,16)
InChIKeyQZKDXSOKZHLFHE-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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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)benzoic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)benzoic acid (CID 2756679) is 4-(1,3-benzodioxol-5-yl)benzoic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)benzoic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)benzoic acid is O=C(O)c1ccc(-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)benzoic acid?
The InChIKey is QZKDXSOKZHLFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4/c15-14(16)10-3-1-9(2-4-10)11-5-6-12-13(7-11)18-8-17-12/h1-7H,8H2,(H,15,16).
What are the key properties of 4-(1,3-benzodioxol-5-yl)benzoic acid?
4-(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 4-(1,3-benzodioxol-5-yl)benzoic acid is sourced from PubChem (CID 2756679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).