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

C14H9ClO4 — CID 39233116

IUPAC3-(1,3-benzodioxol-5-yl)-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H9ClO4/c15-11-3-1-9(14(16)17)5-10(11)8-2-4-12-13(6-8)19-7-18-12/h1-6H,7H2,(H,16,17)
InChIKeyNTLUFPJEGYDILE-UHFFFAOYSA-N
MW276.68 g/mol
LogP3.43
Rot. Bonds2

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

3-(1,3-benzodioxol-5-yl)-4-chlorobenzoic acid (PubChem CID 39233116) has the molecular formula C14H9ClO4 and a molecular weight of 276.68 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-chlorobenzoic acid
PubChem CID39233116
Molecular FormulaC14H9ClO4
Molecular Weight276.68 g/mol
Exact Mass276.02
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H9ClO4/c15-11-3-1-9(14(16)17)5-10(11)8-2-4-12-13(6-8)19-7-18-12/h1-6H,7H2,(H,16,17)
InChIKeyNTLUFPJEGYDILE-UHFFFAOYSA-N
XLogP3.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid
CID 82039175
3-(1,3-benzodioxol-5-yl)-2,6-dichlorobenzoic acid
CID 39233994
3-amino-5-(1,3-benzodioxol-5-yl)benzoic acid
CID 53226204
4-chloro-3-(4-methylsulfinylphenyl)benzoic acid
CID 68553754
4-(6-bromo-1,3-benzodioxol-5-yl)benzoic acid
CID 172909409
4-chloro-3-pyrimidin-5-ylbenzoic acid
CID 107989666
3-[4-[4-(aminomethyl)phenyl]phenyl]-4-chlorobenzoic acid
CID 68551105
4-(1,3-benzodioxol-5-yl)-2-chlorophenol
CID 39232296
2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid
CID 72710547
3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]benzoic acid
CID 141357487
4-(2-chloro-5-methoxycarbonylphenyl)benzoic acid
CID 53218456
4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid
CID 53223206

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-chlorobenzoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-chlorobenzoic acid (CID 39233116) is 3-(1,3-benzodioxol-5-yl)-4-chlorobenzoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-chlorobenzoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-chlorobenzoic acid is O=C(O)c1ccc(Cl)c(-c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-chlorobenzoic acid?
The InChIKey is NTLUFPJEGYDILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClO4/c15-11-3-1-9(14(16)17)5-10(11)8-2-4-12-13(6-8)19-7-18-12/h1-6H,7H2,(H,16,17).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-chlorobenzoic acid?
3-(1,3-benzodioxol-5-yl)-4-chlorobenzoic acid has a molecular weight of 276.68 g/mol, XLogP of 3.43, 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)-4-chlorobenzoic acid is sourced from PubChem (CID 39233116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).