2-(2-chloro-4-methylphenyl)-4H-1,3-benzodioxine-2-carboxylic acid

C16H13ClO4 — CID 70574243

IUPAC2-(2-chloro-4-methylphenyl)-4H-1,3-benzodioxine-2-carboxylic acid
SMILESCc1ccc(C2(C(=O)O)OCc3ccccc3O2)c(Cl)c1
InChIInChI=1S/C16H13ClO4/c1-10-6-7-12(13(17)8-10)16(15(18)19)20-9-11-4-2-3-5-14(11)21-16/h2-8H,9H2,1H3,(H,18,19)
InChIKeyODLVSGXQEUNUPS-UHFFFAOYSA-N
MW304.73 g/mol
LogP3.50
Rot. Bonds2

About 2-(2-chloro-4-methylphenyl)-4H-1,3-benzodioxine-2-carboxylic acid

2-(2-chloro-4-methylphenyl)-4H-1,3-benzodioxine-2-carboxylic acid (PubChem CID 70574243) has the molecular formula C16H13ClO4 and a molecular weight of 304.73 g/mol. Its IUPAC name is 2-(2-chloro-4-methylphenyl)-4H-1,3-benzodioxine-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-chloro-4-methylphenyl)-4H-1,3-benzodioxine-2-carboxylic acid
PubChem CID70574243
Molecular FormulaC16H13ClO4
Molecular Weight304.73 g/mol
Exact Mass304.05
IUPAC Name2-(2-chloro-4-methylphenyl)-4H-1,3-benzodioxine-2-carboxylic acid
SMILESCc1ccc(C2(C(=O)O)OCc3ccccc3O2)c(Cl)c1
InChIInChI=1S/C16H13ClO4/c1-10-6-7-12(13(17)8-10)16(15(18)19)20-9-11-4-2-3-5-14(11)21-16/h2-8H,9H2,1H3,(H,18,19)
InChIKeyODLVSGXQEUNUPS-UHFFFAOYSA-N
XLogP3.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylphenyl)-4H-1,3-benzodioxine-2-carboxylic acid?
The IUPAC name of 2-(2-chloro-4-methylphenyl)-4H-1,3-benzodioxine-2-carboxylic acid (CID 70574243) is 2-(2-chloro-4-methylphenyl)-4H-1,3-benzodioxine-2-carboxylic acid.
What is the SMILES notation for 2-(2-chloro-4-methylphenyl)-4H-1,3-benzodioxine-2-carboxylic acid?
The canonical SMILES for 2-(2-chloro-4-methylphenyl)-4H-1,3-benzodioxine-2-carboxylic acid is Cc1ccc(C2(C(=O)O)OCc3ccccc3O2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-methylphenyl)-4H-1,3-benzodioxine-2-carboxylic acid?
The InChIKey is ODLVSGXQEUNUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO4/c1-10-6-7-12(13(17)8-10)16(15(18)19)20-9-11-4-2-3-5-14(11)21-16/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of 2-(2-chloro-4-methylphenyl)-4H-1,3-benzodioxine-2-carboxylic acid?
2-(2-chloro-4-methylphenyl)-4H-1,3-benzodioxine-2-carboxylic acid has a molecular weight of 304.73 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylphenyl)-4H-1,3-benzodioxine-2-carboxylic acid is sourced from PubChem (CID 70574243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).