2-[3-[2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid

C29H33NO5 — CID 129147362

About 2-[3-[2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid

2-[3-[2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 129147362) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-[3-[2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid
• PubChem CID: 129147362
• Molecular Formula: C29H33NO5
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.24
• IUPAC Name: 2-[3-[2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid
• SMILES: COc1ccc(NC2(C(=O)O)Cc3ccccc3C2)cc1OCCc1cccc(CC(C)(C)O)c1
• InChI: InChI=1S/C29H33NO5/c1-28(2,33)17-21-8-6-7-20(15-21)13-14-35-26-16-24(11-12-25(26)34-3)30-29(27(31)32)18-22-9-4-5-10-23(22)19-29/h4-12,15-16,30,33H,13-14,17-19H2,1-3H3,(H,31,32)
• InChIKey: RXRKOXIFSADVOH-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid?

The IUPAC name of 2-[3-[2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid (CID 129147362) is 2-[3-[2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid.

What is the SMILES notation for 2-[3-[2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid?

The canonical SMILES for 2-[3-[2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid is COc1ccc(NC2(C(=O)O)Cc3ccccc3C2)cc1OCCc1cccc(CC(C)(C)O)c1.

What is the InChIKey of 2-[3-[2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid?

The InChIKey is RXRKOXIFSADVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5/c1-28(2,33)17-21-8-6-7-20(15-21)13-14-35-26-16-24(11-12-25(26)34-3)30-29(27(31)32)18-22-9-4-5-10-23(22)19-29/h4-12,15-16,30,33H,13-14,17-19H2,1-3H3,(H,31,32).

What are the key properties of 2-[3-[2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid?

2-[3-[2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 475.59 g/mol, XLogP of 4.66, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 129147362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).