2-(4-methoxy-3-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid

C21H24O6 — CID 22682562

IUPAC2-(4-methoxy-3-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESCCCCCOc1cc(C2Oc3ccccc3OC2C(=O)O)ccc1OC
InChIInChI=1S/C21H24O6/c1-3-4-7-12-25-18-13-14(10-11-15(18)24-2)19-20(21(22)23)27-17-9-6-5-8-16(17)26-19/h5-6,8-11,13,19-20H,3-4,7,12H2,1-2H3,(H,22,23)
InChIKeyKPAATMZEFDOGGR-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.23
Rot. Bonds8

About 2-(4-methoxy-3-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid

2-(4-methoxy-3-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (PubChem CID 22682562) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-(4-methoxy-3-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxy-3-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
PubChem CID22682562
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name2-(4-methoxy-3-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESCCCCCOc1cc(C2Oc3ccccc3OC2C(=O)O)ccc1OC
InChIInChI=1S/C21H24O6/c1-3-4-7-12-25-18-13-14(10-11-15(18)24-2)19-20(21(22)23)27-17-9-6-5-8-16(17)26-19/h5-6,8-11,13,19-20H,3-4,7,12H2,1-2H3,(H,22,23)
InChIKeyKPAATMZEFDOGGR-UHFFFAOYSA-N
XLogP4.23
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The IUPAC name of 2-(4-methoxy-3-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (CID 22682562) is 2-(4-methoxy-3-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.
What is the SMILES notation for 2-(4-methoxy-3-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The canonical SMILES for 2-(4-methoxy-3-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is CCCCCOc1cc(C2Oc3ccccc3OC2C(=O)O)ccc1OC.
What is the InChIKey of 2-(4-methoxy-3-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The InChIKey is KPAATMZEFDOGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c1-3-4-7-12-25-18-13-14(10-11-15(18)24-2)19-20(21(22)23)27-17-9-6-5-8-16(17)26-19/h5-6,8-11,13,19-20H,3-4,7,12H2,1-2H3,(H,22,23).
What are the key properties of 2-(4-methoxy-3-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
2-(4-methoxy-3-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid has a molecular weight of 372.42 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is sourced from PubChem (CID 22682562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).