3-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxy-1,2-dihydroindene-2-carboxylic acid

C29H30O8 — CID 23222434

IUPAC3-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxy-1,2-dihydroindene-2-carboxylic acid
SMILESCCCOc1ccc2c(c1)CC(C(=O)O)C2(c1ccc2c(c1)OCO2)c1ccc(OC)cc1OCOC
InChIInChI=1S/C29H30O8/c1-4-11-34-21-7-8-22-18(12-21)13-24(28(30)31)29(22,19-5-10-25-27(14-19)37-17-36-25)23-9-6-20(33-3)15-26(23)35-16-32-2/h5-10,12,14-15,24H,4,11,13,16-17H2,1-3H3,(H,30,31)
InChIKeySTLICIKLBNJIMM-UHFFFAOYSA-N
MW506.55 g/mol
LogP4.79
Rot. Bonds10

About 3-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxy-1,2-dihydroindene-2-carboxylic acid

3-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxy-1,2-dihydroindene-2-carboxylic acid (PubChem CID 23222434) has the molecular formula C29H30O8 and a molecular weight of 506.55 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxy-1,2-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxy-1,2-dihydroindene-2-carboxylic acid
PubChem CID23222434
Molecular FormulaC29H30O8
Molecular Weight506.55 g/mol
Exact Mass506.19
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxy-1,2-dihydroindene-2-carboxylic acid
SMILESCCCOc1ccc2c(c1)CC(C(=O)O)C2(c1ccc2c(c1)OCO2)c1ccc(OC)cc1OCOC
InChIInChI=1S/C29H30O8/c1-4-11-34-21-7-8-22-18(12-21)13-24(28(30)31)29(22,19-5-10-25-27(14-19)37-17-36-25)23-9-6-20(33-3)15-26(23)35-16-32-2/h5-10,12,14-15,24H,4,11,13,16-17H2,1-3H3,(H,30,31)
InChIKeySTLICIKLBNJIMM-UHFFFAOYSA-N
XLogP4.79
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxy-1,2-dihydroindene-2-carboxylic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxy-1,2-dihydroindene-2-carboxylic acid (CID 23222434) is 3-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxy-1,2-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxy-1,2-dihydroindene-2-carboxylic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxy-1,2-dihydroindene-2-carboxylic acid is CCCOc1ccc2c(c1)CC(C(=O)O)C2(c1ccc2c(c1)OCO2)c1ccc(OC)cc1OCOC.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxy-1,2-dihydroindene-2-carboxylic acid?
The InChIKey is STLICIKLBNJIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O8/c1-4-11-34-21-7-8-22-18(12-21)13-24(28(30)31)29(22,19-5-10-25-27(14-19)37-17-36-25)23-9-6-20(33-3)15-26(23)35-16-32-2/h5-10,12,14-15,24H,4,11,13,16-17H2,1-3H3,(H,30,31).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxy-1,2-dihydroindene-2-carboxylic acid?
3-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxy-1,2-dihydroindene-2-carboxylic acid has a molecular weight of 506.55 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxy-1,2-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 23222434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).