2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(phenylcarbamoyl)amino]ethoxy]phenyl]propanoic acid

C30H35FN2O6 — CID 22230245

About 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(phenylcarbamoyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(phenylcarbamoyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22230245) has the molecular formula C30H35FN2O6 and a molecular weight of 538.62 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(phenylcarbamoyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(phenylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22230245
• Molecular Formula: C30H35FN2O6
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.25
• IUPAC Name: 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(phenylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCOCc2ccc(F)cc2)C(=O)Nc2ccccc2)cc1)C(=O)O
• InChI: InChI=1S/C30H35FN2O6/c1-2-38-28(29(34)35)21-23-11-15-27(16-12-23)39-20-18-33(30(36)32-26-7-4-3-5-8-26)17-6-19-37-22-24-9-13-25(31)14-10-24/h3-5,7-16,28H,2,6,17-22H2,1H3,(H,32,36)(H,34,35)
• InChIKey: RIXPSCMRVAZJPH-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	5.38
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 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(phenylcarbamoyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(phenylcarbamoyl)amino]ethoxy]phenyl]propanoic acid (CID 22230245) is 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(phenylcarbamoyl)amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(phenylcarbamoyl)amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(phenylcarbamoyl)amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCOCc2ccc(F)cc2)C(=O)Nc2ccccc2)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(phenylcarbamoyl)amino]ethoxy]phenyl]propanoic acid?

The InChIKey is RIXPSCMRVAZJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O6/c1-2-38-28(29(34)35)21-23-11-15-27(16-12-23)39-20-18-33(30(36)32-26-7-4-3-5-8-26)17-6-19-37-22-24-9-13-25(31)14-10-24/h3-5,7-16,28H,2,6,17-22H2,1H3,(H,32,36)(H,34,35).

What are the key properties of 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(phenylcarbamoyl)amino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(phenylcarbamoyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 538.62 g/mol, XLogP of 5.38, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(phenylcarbamoyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22230245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).