1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroindene-2,2-dicarboxylic acid

C28H26O8 — CID 67644215

IUPAC1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroindene-2,2-dicarboxylic acid
SMILESCCCOc1ccc2c(c1-c1ccccc1OC)CC(C(=O)O)(C(=O)O)C2c1ccc2c(c1)OCO2
InChIInChI=1S/C28H26O8/c1-3-12-34-22-11-9-17-19(24(22)18-6-4-5-7-20(18)33-2)14-28(26(29)30,27(31)32)25(17)16-8-10-21-23(13-16)36-15-35-21/h4-11,13,25H,3,12,14-15H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyVCDZJJSRHCNWTA-UHFFFAOYSA-N
MW490.51 g/mol
LogP4.72
Rot. Bonds8

About 1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroindene-2,2-dicarboxylic acid

1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroindene-2,2-dicarboxylic acid (PubChem CID 67644215) has the molecular formula C28H26O8 and a molecular weight of 490.51 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroindene-2,2-dicarboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroindene-2,2-dicarboxylic acid
PubChem CID67644215
Molecular FormulaC28H26O8
Molecular Weight490.51 g/mol
Exact Mass490.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroindene-2,2-dicarboxylic acid
SMILESCCCOc1ccc2c(c1-c1ccccc1OC)CC(C(=O)O)(C(=O)O)C2c1ccc2c(c1)OCO2
InChIInChI=1S/C28H26O8/c1-3-12-34-22-11-9-17-19(24(22)18-6-4-5-7-20(18)33-2)14-28(26(29)30,27(31)32)25(17)16-8-10-21-23(13-16)36-15-35-21/h4-11,13,25H,3,12,14-15H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyVCDZJJSRHCNWTA-UHFFFAOYSA-N
XLogP4.72
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroindene-2,2-dicarboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[[1-(1,3-benzodioxol-5-yl)-2-carboxy-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroinden-2-yl]oxy]pyridine-3-carboxylic acid
CID 67659634
methyl (1S,2S,3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-2-phenylmethoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 12971681
N-(1,3-benzodioxol-5-yl)-2-(2-propoxyphenoxy)acetamide
CID 7730837
N-(2-propoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 26897998
(E)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2-(carboxymethoxy)-4-methoxyphenyl]-3-propoxyphenyl]prop-2-enoic acid
CID 20638129
methyl (4R,7S)-7-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399269
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 38210421
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6894146
(3S,4R)-3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 10669420
1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 18427665
(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-6,7-dimethoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 10524953
1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethylsulfanyl)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18427710

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroindene-2,2-dicarboxylic acid?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroindene-2,2-dicarboxylic acid (CID 67644215) is 1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroindene-2,2-dicarboxylic acid.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroindene-2,2-dicarboxylic acid?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroindene-2,2-dicarboxylic acid is CCCOc1ccc2c(c1-c1ccccc1OC)CC(C(=O)O)(C(=O)O)C2c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroindene-2,2-dicarboxylic acid?
The InChIKey is VCDZJJSRHCNWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O8/c1-3-12-34-22-11-9-17-19(24(22)18-6-4-5-7-20(18)33-2)14-28(26(29)30,27(31)32)25(17)16-8-10-21-23(13-16)36-15-35-21/h4-11,13,25H,3,12,14-15H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroindene-2,2-dicarboxylic acid?
1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroindene-2,2-dicarboxylic acid has a molecular weight of 490.51 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroindene-2,2-dicarboxylic acid is sourced from PubChem (CID 67644215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).