4-[[4-carboxybutyl-[2-[2-[[4-(5-methyl-2-pyridinyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid

C34H36N2O5 — CID 23546284

About 4-[[4-carboxybutyl-[2-[2-[[4-(5-methyl-2-pyridinyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid

4-[[4-carboxybutyl-[2-[2-[[4-(5-methyl-2-pyridinyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid (PubChem CID 23546284) has the molecular formula C34H36N2O5 and a molecular weight of 552.67 g/mol. Its IUPAC name is 4-[[4-carboxybutyl-[2-[2-[[4-(5-methyl-2-pyridinyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-carboxybutyl-[2-[2-[[4-(5-methyl-2-pyridinyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
• PubChem CID: 23546284
• Molecular Formula: C34H36N2O5
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.26
• IUPAC Name: 4-[[4-carboxybutyl-[2-[2-[[4-(5-methyl-2-pyridinyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
• SMILES: Cc1ccc(-c2ccc(COc3ccccc3CCN(CCCCC(=O)O)Cc3ccc(C(=O)O)cc3)cc2)nc1
• InChI: InChI=1S/C34H36N2O5/c1-25-9-18-31(35-22-25)28-14-12-27(13-15-28)24-41-32-7-3-2-6-29(32)19-21-36(20-5-4-8-33(37)38)23-26-10-16-30(17-11-26)34(39)40/h2-3,6-7,9-18,22H,4-5,8,19-21,23-24H2,1H3,(H,37,38)(H,39,40)
• InChIKey: HWTLUYYMDSFXGD-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 99.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-carboxybutyl-[2-[2-[[4-(5-methyl-2-pyridinyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[4-carboxybutyl-[2-[2-[[4-(5-methyl-2-pyridinyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid (CID 23546284) is 4-[[4-carboxybutyl-[2-[2-[[4-(5-methyl-2-pyridinyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-carboxybutyl-[2-[2-[[4-(5-methyl-2-pyridinyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[4-carboxybutyl-[2-[2-[[4-(5-methyl-2-pyridinyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid is Cc1ccc(-c2ccc(COc3ccccc3CCN(CCCCC(=O)O)Cc3ccc(C(=O)O)cc3)cc2)nc1.

What is the InChIKey of 4-[[4-carboxybutyl-[2-[2-[[4-(5-methyl-2-pyridinyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid?

The InChIKey is HWTLUYYMDSFXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O5/c1-25-9-18-31(35-22-25)28-14-12-27(13-15-28)24-41-32-7-3-2-6-29(32)19-21-36(20-5-4-8-33(37)38)23-26-10-16-30(17-11-26)34(39)40/h2-3,6-7,9-18,22H,4-5,8,19-21,23-24H2,1H3,(H,37,38)(H,39,40).

What are the key properties of 4-[[4-carboxybutyl-[2-[2-[[4-(5-methyl-2-pyridinyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid?

4-[[4-carboxybutyl-[2-[2-[[4-(5-methyl-2-pyridinyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid has a molecular weight of 552.67 g/mol, XLogP of 6.63, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-carboxybutyl-[2-[2-[[4-(5-methyl-2-pyridinyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 23546284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).