2-[3-[2-(3-methylphenyl)ethoxy]-4-phenylmethoxyanilino]-1,3-dihydroindene-2-carboxylic acid

C32H31NO4 — CID 143888577

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

2-[3-[2-(3-methylphenyl)ethoxy]-4-phenylmethoxyanilino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 143888577) has the molecular formula C32H31NO4 and a molecular weight of 493.60 g/mol. Its IUPAC name is 2-[3-[2-(3-methylphenyl)ethoxy]-4-phenylmethoxyanilino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[2-(3-methylphenyl)ethoxy]-4-phenylmethoxyanilino]-1,3-dihydroindene-2-carboxylic acid
• PubChem CID: 143888577
• Molecular Formula: C32H31NO4
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.23
• IUPAC Name: 2-[3-[2-(3-methylphenyl)ethoxy]-4-phenylmethoxyanilino]-1,3-dihydroindene-2-carboxylic acid
• SMILES: Cc1cccc(CCOc2cc(NC3(C(=O)O)Cc4ccccc4C3)ccc2OCc2ccccc2)c1
• InChI: InChI=1S/C32H31NO4/c1-23-8-7-11-24(18-23)16-17-36-30-19-28(14-15-29(30)37-22-25-9-3-2-4-10-25)33-32(31(34)35)20-26-12-5-6-13-27(26)21-32/h2-15,18-19,33H,16-17,20-22H2,1H3,(H,34,35)
• InChIKey: HVNLKGRGYQVGBE-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-methylphenyl)ethoxy]-4-phenylmethoxyanilino]-1,3-dihydroindene-2-carboxylic acid?

The IUPAC name of 2-[3-[2-(3-methylphenyl)ethoxy]-4-phenylmethoxyanilino]-1,3-dihydroindene-2-carboxylic acid (CID 143888577) is 2-[3-[2-(3-methylphenyl)ethoxy]-4-phenylmethoxyanilino]-1,3-dihydroindene-2-carboxylic acid.

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

The canonical SMILES for 2-[3-[2-(3-methylphenyl)ethoxy]-4-phenylmethoxyanilino]-1,3-dihydroindene-2-carboxylic acid is Cc1cccc(CCOc2cc(NC3(C(=O)O)Cc4ccccc4C3)ccc2OCc2ccccc2)c1.

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

The InChIKey is HVNLKGRGYQVGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO4/c1-23-8-7-11-24(18-23)16-17-36-30-19-28(14-15-29(30)37-22-25-9-3-2-4-10-25)33-32(31(34)35)20-26-12-5-6-13-27(26)21-32/h2-15,18-19,33H,16-17,20-22H2,1H3,(H,34,35).

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

2-[3-[2-(3-methylphenyl)ethoxy]-4-phenylmethoxyanilino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 493.60 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(3-methylphenyl)ethoxy]-4-phenylmethoxyanilino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 143888577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).