2-[2-[3-[2-(3-hydroxyphenyl)ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid

C27H26O6 — CID 58318496

About 2-[2-[3-[2-(3-hydroxyphenyl)ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid

2-[2-[3-[2-(3-hydroxyphenyl)ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 58318496) has the molecular formula C27H26O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-[2-[3-[2-(3-hydroxyphenyl)ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[2-(3-hydroxyphenyl)ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
• PubChem CID: 58318496
• Molecular Formula: C27H26O6
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.17
• IUPAC Name: 2-[2-[3-[2-(3-hydroxyphenyl)ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
• SMILES: COc1ccc(C(=O)CC2(C(=O)O)Cc3ccccc3C2)cc1OCCc1cccc(O)c1
• InChI: InChI=1S/C27H26O6/c1-32-24-10-9-19(14-25(24)33-12-11-18-5-4-8-22(28)13-18)23(29)17-27(26(30)31)15-20-6-2-3-7-21(20)16-27/h2-10,13-14,28H,11-12,15-17H2,1H3,(H,30,31)
• InChIKey: DKIQYXAGKXEHAS-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.50
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[2-[3-[2-(3-hydroxyphenyl)ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid (CID 58318496) is 2-[2-[3-[2-(3-hydroxyphenyl)ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid.

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

The canonical SMILES for 2-[2-[3-[2-(3-hydroxyphenyl)ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid is COc1ccc(C(=O)CC2(C(=O)O)Cc3ccccc3C2)cc1OCCc1cccc(O)c1.

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

The InChIKey is DKIQYXAGKXEHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O6/c1-32-24-10-9-19(14-25(24)33-12-11-18-5-4-8-22(28)13-18)23(29)17-27(26(30)31)15-20-6-2-3-7-21(20)16-27/h2-10,13-14,28H,11-12,15-17H2,1H3,(H,30,31).

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

2-[2-[3-[2-(3-hydroxyphenyl)ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 446.50 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-(3-hydroxyphenyl)ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 58318496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).