2-[4-(2,3,6-trimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid

C24H22O5 — CID 20988511

IUPAC2-[4-(2,3,6-trimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESCc1ccc(C)c(Oc2ccc(C3Oc4ccccc4OC3C(=O)O)cc2)c1C
InChIInChI=1S/C24H22O5/c1-14-8-9-15(2)21(16(14)3)27-18-12-10-17(11-13-18)22-23(24(25)26)29-20-7-5-4-6-19(20)28-22/h4-13,22-23H,1-3H3,(H,25,26)
InChIKeyAEXXWIUPDRLZFN-UHFFFAOYSA-N
MW390.44 g/mol
LogP5.37
Rot. Bonds4

About 2-[4-(2,3,6-trimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid

2-[4-(2,3,6-trimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (PubChem CID 20988511) has the molecular formula C24H22O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[4-(2,3,6-trimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2,3,6-trimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
PubChem CID20988511
Molecular FormulaC24H22O5
Molecular Weight390.44 g/mol
Exact Mass390.15
IUPAC Name2-[4-(2,3,6-trimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESCc1ccc(C)c(Oc2ccc(C3Oc4ccccc4OC3C(=O)O)cc2)c1C
InChIInChI=1S/C24H22O5/c1-14-8-9-15(2)21(16(14)3)27-18-12-10-17(11-13-18)22-23(24(25)26)29-20-7-5-4-6-19(20)28-22/h4-13,22-23H,1-3H3,(H,25,26)
InChIKeyAEXXWIUPDRLZFN-UHFFFAOYSA-N
XLogP5.37
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3,6-trimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The IUPAC name of 2-[4-(2,3,6-trimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (CID 20988511) is 2-[4-(2,3,6-trimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.
What is the SMILES notation for 2-[4-(2,3,6-trimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The canonical SMILES for 2-[4-(2,3,6-trimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is Cc1ccc(C)c(Oc2ccc(C3Oc4ccccc4OC3C(=O)O)cc2)c1C.
What is the InChIKey of 2-[4-(2,3,6-trimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The InChIKey is AEXXWIUPDRLZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O5/c1-14-8-9-15(2)21(16(14)3)27-18-12-10-17(11-13-18)22-23(24(25)26)29-20-7-5-4-6-19(20)28-22/h4-13,22-23H,1-3H3,(H,25,26).
What are the key properties of 2-[4-(2,3,6-trimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
2-[4-(2,3,6-trimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid has a molecular weight of 390.44 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3,6-trimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is sourced from PubChem (CID 20988511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).