2-[2-[4-(carboxymethoxy)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid

C29H28O7 — CID 58318470

About 2-[2-[4-(carboxymethoxy)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid

2-[2-[4-(carboxymethoxy)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 58318470) has the molecular formula C29H28O7 and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-[2-[4-(carboxymethoxy)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[4-(carboxymethoxy)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
• PubChem CID: 58318470
• Molecular Formula: C29H28O7
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.18
• IUPAC Name: 2-[2-[4-(carboxymethoxy)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
• SMILES: Cc1cccc(CCOc2cc(C(=O)CC3(C(=O)O)Cc4ccccc4C3)ccc2OCC(=O)O)c1
• InChI: InChI=1S/C29H28O7/c1-19-5-4-6-20(13-19)11-12-35-26-14-21(9-10-25(26)36-18-27(31)32)24(30)17-29(28(33)34)15-22-7-2-3-8-23(22)16-29/h2-10,13-14H,11-12,15-18H2,1H3,(H,31,32)(H,33,34)
• InChIKey: ASIVIPKWEJWFTJ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(carboxymethoxy)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?

The IUPAC name of 2-[2-[4-(carboxymethoxy)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid (CID 58318470) is 2-[2-[4-(carboxymethoxy)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid.

What is the SMILES notation for 2-[2-[4-(carboxymethoxy)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?

The canonical SMILES for 2-[2-[4-(carboxymethoxy)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid is Cc1cccc(CCOc2cc(C(=O)CC3(C(=O)O)Cc4ccccc4C3)ccc2OCC(=O)O)c1.

What is the InChIKey of 2-[2-[4-(carboxymethoxy)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?

The InChIKey is ASIVIPKWEJWFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O7/c1-19-5-4-6-20(13-19)11-12-35-26-14-21(9-10-25(26)36-18-27(31)32)24(30)17-29(28(33)34)15-22-7-2-3-8-23(22)16-29/h2-10,13-14H,11-12,15-18H2,1H3,(H,31,32)(H,33,34).

What are the key properties of 2-[2-[4-(carboxymethoxy)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?

2-[2-[4-(carboxymethoxy)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 488.54 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(carboxymethoxy)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 58318470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).