1-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1-benzofuran-2-yl)-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid

C25H20O6 — CID 139733804

IUPAC1-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1-benzofuran-2-yl)-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESO=C(O)C1C(c2ccc3c(c2)OCO3)c2ccc(O)cc2C1C1Cc2ccccc2O1
InChIInChI=1S/C25H20O6/c26-15-6-7-16-17(11-15)23(21-9-13-3-1-2-4-18(13)31-21)24(25(27)28)22(16)14-5-8-19-20(10-14)30-12-29-19/h1-8,10-11,21-24,26H,9,12H2,(H,27,28)
InChIKeyKADRKTWDQBBRCO-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.05
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1-benzofuran-2-yl)-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid

1-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1-benzofuran-2-yl)-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid (PubChem CID 139733804) has the molecular formula C25H20O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1-benzofuran-2-yl)-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1-benzofuran-2-yl)-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
PubChem CID139733804
Molecular FormulaC25H20O6
Molecular Weight416.43 g/mol
Exact Mass416.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1-benzofuran-2-yl)-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESO=C(O)C1C(c2ccc3c(c2)OCO3)c2ccc(O)cc2C1C1Cc2ccccc2O1
InChIInChI=1S/C25H20O6/c26-15-6-7-16-17(11-15)23(21-9-13-3-1-2-4-18(13)31-21)24(25(27)28)22(16)14-5-8-19-20(10-14)30-12-29-19/h1-8,10-11,21-24,26H,9,12H2,(H,27,28)
InChIKeyKADRKTWDQBBRCO-UHFFFAOYSA-N
XLogP4.05
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1-benzofuran-2-yl)-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1-benzofuran-2-yl)-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid (CID 139733804) is 1-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1-benzofuran-2-yl)-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1-benzofuran-2-yl)-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1-benzofuran-2-yl)-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid is O=C(O)C1C(c2ccc3c(c2)OCO3)c2ccc(O)cc2C1C1Cc2ccccc2O1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1-benzofuran-2-yl)-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid?
The InChIKey is KADRKTWDQBBRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O6/c26-15-6-7-16-17(11-15)23(21-9-13-3-1-2-4-18(13)31-21)24(25(27)28)22(16)14-5-8-19-20(10-14)30-12-29-19/h1-8,10-11,21-24,26H,9,12H2,(H,27,28).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1-benzofuran-2-yl)-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid?
1-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1-benzofuran-2-yl)-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid has a molecular weight of 416.43 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1-benzofuran-2-yl)-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid is sourced from PubChem (CID 139733804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).