2-(4-chlorophenyl)-5-methyl-1,3-dioxane-5-carboxylic acid

C12H13ClO4 — CID 2174396

IUPAC2-(4-chlorophenyl)-5-methyl-1,3-dioxane-5-carboxylic acid
SMILESCC1(C(=O)O)COC(c2ccc(Cl)cc2)OC1
InChIInChI=1S/C12H13ClO4/c1-12(11(14)15)6-16-10(17-7-12)8-2-4-9(13)5-3-8/h2-5,10H,6-7H2,1H3,(H,14,15)
InChIKeyGWIDRVANQAPKCU-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.48
Rot. Bonds2

About 2-(4-chlorophenyl)-5-methyl-1,3-dioxane-5-carboxylic acid

2-(4-chlorophenyl)-5-methyl-1,3-dioxane-5-carboxylic acid (PubChem CID 2174396) has the molecular formula C12H13ClO4 and a molecular weight of 256.69 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-methyl-1,3-dioxane-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-methyl-1,3-dioxane-5-carboxylic acid
PubChem CID2174396
Molecular FormulaC12H13ClO4
Molecular Weight256.69 g/mol
Exact Mass256.05
IUPAC Name2-(4-chlorophenyl)-5-methyl-1,3-dioxane-5-carboxylic acid
SMILESCC1(C(=O)O)COC(c2ccc(Cl)cc2)OC1
InChIInChI=1S/C12H13ClO4/c1-12(11(14)15)6-16-10(17-7-12)8-2-4-9(13)5-3-8/h2-5,10H,6-7H2,1H3,(H,14,15)
InChIKeyGWIDRVANQAPKCU-UHFFFAOYSA-N
XLogP2.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-chlorophenyl)-5-methyl-1,3-dioxane-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-methyl-1,3-dioxane-5-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-5-methyl-1,3-dioxane-5-carboxylic acid (CID 2174396) is 2-(4-chlorophenyl)-5-methyl-1,3-dioxane-5-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-5-methyl-1,3-dioxane-5-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-5-methyl-1,3-dioxane-5-carboxylic acid is CC1(C(=O)O)COC(c2ccc(Cl)cc2)OC1.
What is the InChIKey of 2-(4-chlorophenyl)-5-methyl-1,3-dioxane-5-carboxylic acid?
The InChIKey is GWIDRVANQAPKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-12(11(14)15)6-16-10(17-7-12)8-2-4-9(13)5-3-8/h2-5,10H,6-7H2,1H3,(H,14,15).
What are the key properties of 2-(4-chlorophenyl)-5-methyl-1,3-dioxane-5-carboxylic acid?
2-(4-chlorophenyl)-5-methyl-1,3-dioxane-5-carboxylic acid has a molecular weight of 256.69 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-methyl-1,3-dioxane-5-carboxylic acid is sourced from PubChem (CID 2174396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).