2-[4-(3,5-dimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid

C23H20O5 — CID 20991982

IUPAC2-[4-(3,5-dimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESCc1cc(C)cc(Oc2ccc(C3Oc4ccccc4OC3C(=O)O)cc2)c1
InChIInChI=1S/C23H20O5/c1-14-11-15(2)13-18(12-14)26-17-9-7-16(8-10-17)21-22(23(24)25)28-20-6-4-3-5-19(20)27-21/h3-13,21-22H,1-2H3,(H,24,25)
InChIKeyRDBSWJOKOHBJCJ-UHFFFAOYSA-N
MW376.41 g/mol
LogP5.06
Rot. Bonds4

About 2-[4-(3,5-dimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid

2-[4-(3,5-dimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (PubChem CID 20991982) has the molecular formula C23H20O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2-[4-(3,5-dimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3,5-dimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
PubChem CID20991982
Molecular FormulaC23H20O5
Molecular Weight376.41 g/mol
Exact Mass376.13
IUPAC Name2-[4-(3,5-dimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESCc1cc(C)cc(Oc2ccc(C3Oc4ccccc4OC3C(=O)O)cc2)c1
InChIInChI=1S/C23H20O5/c1-14-11-15(2)13-18(12-14)26-17-9-7-16(8-10-17)21-22(23(24)25)28-20-6-4-3-5-19(20)27-21/h3-13,21-22H,1-2H3,(H,24,25)
InChIKeyRDBSWJOKOHBJCJ-UHFFFAOYSA-N
XLogP5.06
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.41
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(3,5-dimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-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-(3,5-dimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The IUPAC name of 2-[4-(3,5-dimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (CID 20991982) is 2-[4-(3,5-dimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.
What is the SMILES notation for 2-[4-(3,5-dimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The canonical SMILES for 2-[4-(3,5-dimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is Cc1cc(C)cc(Oc2ccc(C3Oc4ccccc4OC3C(=O)O)cc2)c1.
What is the InChIKey of 2-[4-(3,5-dimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The InChIKey is RDBSWJOKOHBJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O5/c1-14-11-15(2)13-18(12-14)26-17-9-7-16(8-10-17)21-22(23(24)25)28-20-6-4-3-5-19(20)27-21/h3-13,21-22H,1-2H3,(H,24,25).
What are the key properties of 2-[4-(3,5-dimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
2-[4-(3,5-dimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid has a molecular weight of 376.41 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is sourced from PubChem (CID 20991982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).