4-[3-[6-[3-(benzylcarbamoyl)-5-(2-chlorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid

C39H42ClNO7 — CID 67339064

About 4-[3-[6-[3-(benzylcarbamoyl)-5-(2-chlorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid

4-[3-[6-[3-(benzylcarbamoyl)-5-(2-chlorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid (PubChem CID 67339064) has the molecular formula C39H42ClNO7 and a molecular weight of 672.22 g/mol. Its IUPAC name is 4-[3-[6-[3-(benzylcarbamoyl)-5-(2-chlorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[6-[3-(benzylcarbamoyl)-5-(2-chlorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
• PubChem CID: 67339064
• Molecular Formula: C39H42ClNO7
• Molecular Weight: 672.22 g/mol
• Exact Mass: 671.26
• IUPAC Name: 4-[3-[6-[3-(benzylcarbamoyl)-5-(2-chlorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
• SMILES: O=C(O)CCCOc1cccc(CCCCCCOc2cc(C(=O)NCc3ccccc3)cc(-c3ccccc3Cl)c2)c1CCC(=O)O
• InChI: InChI=1S/C39H42ClNO7/c40-35-17-8-7-16-33(35)30-24-31(39(46)41-27-28-12-4-3-5-13-28)26-32(25-30)47-22-9-2-1-6-14-29-15-10-18-36(34(29)20-21-38(44)45)48-23-11-19-37(42)43/h3-5,7-8,10,12-13,15-18,24-26H,1-2,6,9,11,14,19-23,27H2,(H,41,46)(H,42,43)(H,44,45)
• InChIKey: XCBREVUFPARAFK-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 122.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.22
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	3
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-[3-[6-[3-(benzylcarbamoyl)-5-(2-chlorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?

The IUPAC name of 4-[3-[6-[3-(benzylcarbamoyl)-5-(2-chlorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid (CID 67339064) is 4-[3-[6-[3-(benzylcarbamoyl)-5-(2-chlorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid.

What is the SMILES notation for 4-[3-[6-[3-(benzylcarbamoyl)-5-(2-chlorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?

The canonical SMILES for 4-[3-[6-[3-(benzylcarbamoyl)-5-(2-chlorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid is O=C(O)CCCOc1cccc(CCCCCCOc2cc(C(=O)NCc3ccccc3)cc(-c3ccccc3Cl)c2)c1CCC(=O)O.

What is the InChIKey of 4-[3-[6-[3-(benzylcarbamoyl)-5-(2-chlorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?

The InChIKey is XCBREVUFPARAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42ClNO7/c40-35-17-8-7-16-33(35)30-24-31(39(46)41-27-28-12-4-3-5-13-28)26-32(25-30)47-22-9-2-1-6-14-29-15-10-18-36(34(29)20-21-38(44)45)48-23-11-19-37(42)43/h3-5,7-8,10,12-13,15-18,24-26H,1-2,6,9,11,14,19-23,27H2,(H,41,46)(H,42,43)(H,44,45).

What are the key properties of 4-[3-[6-[3-(benzylcarbamoyl)-5-(2-chlorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?

4-[3-[6-[3-(benzylcarbamoyl)-5-(2-chlorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid has a molecular weight of 672.22 g/mol, XLogP of 8.38, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-[3-(benzylcarbamoyl)-5-(2-chlorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid is sourced from PubChem (CID 67339064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).