4-[[2-(4-carboxyphenoxy)ethyl-[2-[2-[[4-(2-methoxyethoxy)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid

C35H37NO8 — CID 23546243

About 4-[[2-(4-carboxyphenoxy)ethyl-[2-[2-[[4-(2-methoxyethoxy)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid

4-[[2-(4-carboxyphenoxy)ethyl-[2-[2-[[4-(2-methoxyethoxy)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid (PubChem CID 23546243) has the molecular formula C35H37NO8 and a molecular weight of 599.68 g/mol. Its IUPAC name is 4-[[2-(4-carboxyphenoxy)ethyl-[2-[2-[[4-(2-methoxyethoxy)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-(4-carboxyphenoxy)ethyl-[2-[2-[[4-(2-methoxyethoxy)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
• PubChem CID: 23546243
• Molecular Formula: C35H37NO8
• Molecular Weight: 599.68 g/mol
• Exact Mass: 599.25
• IUPAC Name: 4-[[2-(4-carboxyphenoxy)ethyl-[2-[2-[[4-(2-methoxyethoxy)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
• SMILES: COCCOc1ccc(COc2ccccc2CCN(CCOc2ccc(C(=O)O)cc2)Cc2ccc(C(=O)O)cc2)cc1
• InChI: InChI=1S/C35H37NO8/c1-41-22-23-43-31-14-8-27(9-15-31)25-44-33-5-3-2-4-28(33)18-19-36(24-26-6-10-29(11-7-26)34(37)38)20-21-42-32-16-12-30(13-17-32)35(39)40/h2-17H,18-25H2,1H3,(H,37,38)(H,39,40)
• InChIKey: FQUITTXLFNRSKR-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 114.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.68
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[2-(4-carboxyphenoxy)ethyl-[2-[2-[[4-(2-methoxyethoxy)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid (CID 23546243) is 4-[[2-(4-carboxyphenoxy)ethyl-[2-[2-[[4-(2-methoxyethoxy)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid.

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

The canonical SMILES for 4-[[2-(4-carboxyphenoxy)ethyl-[2-[2-[[4-(2-methoxyethoxy)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid is COCCOc1ccc(COc2ccccc2CCN(CCOc2ccc(C(=O)O)cc2)Cc2ccc(C(=O)O)cc2)cc1.

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

The InChIKey is FQUITTXLFNRSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37NO8/c1-41-22-23-43-31-14-8-27(9-15-31)25-44-33-5-3-2-4-28(33)18-19-36(24-26-6-10-29(11-7-26)34(37)38)20-21-42-32-16-12-30(13-17-32)35(39)40/h2-17H,18-25H2,1H3,(H,37,38)(H,39,40).

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

4-[[2-(4-carboxyphenoxy)ethyl-[2-[2-[[4-(2-methoxyethoxy)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid has a molecular weight of 599.68 g/mol, XLogP of 5.81, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(4-carboxyphenoxy)ethyl-[2-[2-[[4-(2-methoxyethoxy)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 23546243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).