4-[[5-carboxypentyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid

C35H37NO5 — CID 23546313

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

4-[[5-carboxypentyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid (PubChem CID 23546313) has the molecular formula C35H37NO5 and a molecular weight of 551.68 g/mol. Its IUPAC name is 4-[[5-carboxypentyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-carboxypentyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid
• PubChem CID: 23546313
• Molecular Formula: C35H37NO5
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.27
• IUPAC Name: 4-[[5-carboxypentyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid
• SMILES: O=C(O)CCCCCN(CCc1ccccc1OCc1ccc(-c2ccccc2)cc1)Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C35H37NO5/c37-34(38)13-5-2-8-23-36(25-27-14-20-32(21-15-27)35(39)40)24-22-31-11-6-7-12-33(31)41-26-28-16-18-30(19-17-28)29-9-3-1-4-10-29/h1,3-4,6-7,9-12,14-21H,2,5,8,13,22-26H2,(H,37,38)(H,39,40)
• InChIKey: XOSHMNRSQBOESY-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
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-[[5-carboxypentyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[5-carboxypentyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid (CID 23546313) is 4-[[5-carboxypentyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid.

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

The canonical SMILES for 4-[[5-carboxypentyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid is O=C(O)CCCCCN(CCc1ccccc1OCc1ccc(-c2ccccc2)cc1)Cc1ccc(C(=O)O)cc1.

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

The InChIKey is XOSHMNRSQBOESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37NO5/c37-34(38)13-5-2-8-23-36(25-27-14-20-32(21-15-27)35(39)40)24-22-31-11-6-7-12-33(31)41-26-28-16-18-30(19-17-28)29-9-3-1-4-10-29/h1,3-4,6-7,9-12,14-21H,2,5,8,13,22-26H2,(H,37,38)(H,39,40).

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

4-[[5-carboxypentyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid has a molecular weight of 551.68 g/mol, XLogP of 7.32, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-carboxypentyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 23546313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).