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

C30H32O5 — CID 58318374

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

2-[2-[3-[2-(3-methylphenyl)ethoxy]-4-propan-2-yloxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 58318374) has the molecular formula C30H32O5 and a molecular weight of 472.58 g/mol. Its IUPAC name is 2-[2-[3-[2-(3-methylphenyl)ethoxy]-4-propan-2-yloxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[2-(3-methylphenyl)ethoxy]-4-propan-2-yloxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
• PubChem CID: 58318374
• Molecular Formula: C30H32O5
• Molecular Weight: 472.58 g/mol
• Exact Mass: 472.22
• IUPAC Name: 2-[2-[3-[2-(3-methylphenyl)ethoxy]-4-propan-2-yloxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
• SMILES: Cc1cccc(CCOc2cc(C(=O)CC3(C(=O)O)Cc4ccccc4C3)ccc2OC(C)C)c1
• InChI: InChI=1S/C30H32O5/c1-20(2)35-27-12-11-23(16-28(27)34-14-13-22-8-6-7-21(3)15-22)26(31)19-30(29(32)33)17-24-9-4-5-10-25(24)18-30/h4-12,15-16,20H,13-14,17-19H2,1-3H3,(H,32,33)
• InChIKey: YRKQAYZRYBIDLI-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.58
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[2-[3-[2-(3-methylphenyl)ethoxy]-4-propan-2-yloxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid (CID 58318374) is 2-[2-[3-[2-(3-methylphenyl)ethoxy]-4-propan-2-yloxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid.

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

The canonical SMILES for 2-[2-[3-[2-(3-methylphenyl)ethoxy]-4-propan-2-yloxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid is Cc1cccc(CCOc2cc(C(=O)CC3(C(=O)O)Cc4ccccc4C3)ccc2OC(C)C)c1.

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

The InChIKey is YRKQAYZRYBIDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O5/c1-20(2)35-27-12-11-23(16-28(27)34-14-13-22-8-6-7-21(3)15-22)26(31)19-30(29(32)33)17-24-9-4-5-10-25(24)18-30/h4-12,15-16,20H,13-14,17-19H2,1-3H3,(H,32,33).

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

2-[2-[3-[2-(3-methylphenyl)ethoxy]-4-propan-2-yloxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 472.58 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-(3-methylphenyl)ethoxy]-4-propan-2-yloxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 58318374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).