2-[2-[3-[2-[3-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1-methyl-1,3-dihydroindene-2-carboxylic acid

C32H36O7 — CID 147080211

About 2-[2-[3-[2-[3-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1-methyl-1,3-dihydroindene-2-carboxylic acid

2-[2-[3-[2-[3-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1-methyl-1,3-dihydroindene-2-carboxylic acid (PubChem CID 147080211) has the molecular formula C32H36O7 and a molecular weight of 532.63 g/mol. Its IUPAC name is 2-[2-[3-[2-[3-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1-methyl-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[2-[3-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1-methyl-1,3-dihydroindene-2-carboxylic acid
• PubChem CID: 147080211
• Molecular Formula: C32H36O7
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.25
• IUPAC Name: 2-[2-[3-[2-[3-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1-methyl-1,3-dihydroindene-2-carboxylic acid
• SMILES: COc1ccc(C(=O)CC2(C(=O)O)Cc3ccccc3C2C)cc1OCCc1cccc(C(C)(CO)CO)c1
• InChI: InChI=1S/C32H36O7/c1-21-26-10-5-4-8-24(26)17-32(21,30(36)37)18-27(35)23-11-12-28(38-3)29(16-23)39-14-13-22-7-6-9-25(15-22)31(2,19-33)20-34/h4-12,15-16,21,33-34H,13-14,17-20H2,1-3H3,(H,36,37)
• InChIKey: BGTHUXZKDIHYSB-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-[3-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1-methyl-1,3-dihydroindene-2-carboxylic acid?

The IUPAC name of 2-[2-[3-[2-[3-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1-methyl-1,3-dihydroindene-2-carboxylic acid (CID 147080211) is 2-[2-[3-[2-[3-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1-methyl-1,3-dihydroindene-2-carboxylic acid.

What is the SMILES notation for 2-[2-[3-[2-[3-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1-methyl-1,3-dihydroindene-2-carboxylic acid?

The canonical SMILES for 2-[2-[3-[2-[3-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1-methyl-1,3-dihydroindene-2-carboxylic acid is COc1ccc(C(=O)CC2(C(=O)O)Cc3ccccc3C2C)cc1OCCc1cccc(C(C)(CO)CO)c1.

What is the InChIKey of 2-[2-[3-[2-[3-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1-methyl-1,3-dihydroindene-2-carboxylic acid?

The InChIKey is BGTHUXZKDIHYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O7/c1-21-26-10-5-4-8-24(26)17-32(21,30(36)37)18-27(35)23-11-12-28(38-3)29(16-23)39-14-13-22-7-6-9-25(15-22)31(2,19-33)20-34/h4-12,15-16,21,33-34H,13-14,17-20H2,1-3H3,(H,36,37).

What are the key properties of 2-[2-[3-[2-[3-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1-methyl-1,3-dihydroindene-2-carboxylic acid?

2-[2-[3-[2-[3-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1-methyl-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 532.63 g/mol, XLogP of 4.56, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-[3-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1-methyl-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 147080211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).