4-[1-[4-[3-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indolizin-3-yl]butanoic acid

C32H35NO4 — CID 174292278

About 4-[1-[4-[3-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indolizin-3-yl]butanoic acid

4-[1-[4-[3-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indolizin-3-yl]butanoic acid (PubChem CID 174292278) has the molecular formula C32H35NO4 and a molecular weight of 497.64 g/mol. Its IUPAC name is 4-[1-[4-[3-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indolizin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[1-[4-[3-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indolizin-3-yl]butanoic acid
• PubChem CID: 174292278
• Molecular Formula: C32H35NO4
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.26
• IUPAC Name: 4-[1-[4-[3-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indolizin-3-yl]butanoic acid
• SMILES: CC(C)Cc1ccc(CCCOc2ccc(C(=O)c3cc(CCCC(=O)O)n4ccccc34)cc2)cc1
• InChI: InChI=1S/C32H35NO4/c1-23(2)21-25-13-11-24(12-14-25)7-6-20-37-28-17-15-26(16-18-28)32(36)29-22-27(8-5-10-31(34)35)33-19-4-3-9-30(29)33/h3-4,9,11-19,22-23H,5-8,10,20-21H2,1-2H3,(H,34,35)
• InChIKey: YDNVHZQBGCPJMK-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[3-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indolizin-3-yl]butanoic acid?

The IUPAC name of 4-[1-[4-[3-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indolizin-3-yl]butanoic acid (CID 174292278) is 4-[1-[4-[3-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indolizin-3-yl]butanoic acid.

What is the SMILES notation for 4-[1-[4-[3-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indolizin-3-yl]butanoic acid?

The canonical SMILES for 4-[1-[4-[3-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indolizin-3-yl]butanoic acid is CC(C)Cc1ccc(CCCOc2ccc(C(=O)c3cc(CCCC(=O)O)n4ccccc34)cc2)cc1.

What is the InChIKey of 4-[1-[4-[3-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indolizin-3-yl]butanoic acid?

The InChIKey is YDNVHZQBGCPJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO4/c1-23(2)21-25-13-11-24(12-14-25)7-6-20-37-28-17-15-26(16-18-28)32(36)29-22-27(8-5-10-31(34)35)33-19-4-3-9-30(29)33/h3-4,9,11-19,22-23H,5-8,10,20-21H2,1-2H3,(H,34,35).

What are the key properties of 4-[1-[4-[3-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indolizin-3-yl]butanoic acid?

4-[1-[4-[3-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indolizin-3-yl]butanoic acid has a molecular weight of 497.64 g/mol, XLogP of 6.79, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[3-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indolizin-3-yl]butanoic acid is sourced from PubChem (CID 174292278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).