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

C31H37FN2O6 — CID 22230975

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

2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[(3-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 22230975) has the molecular formula C31H37FN2O6 and a molecular weight of 552.64 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[(3-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[(3-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22230975
• Molecular Formula: C31H37FN2O6
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.26
• IUPAC Name: 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[(3-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCOCc2ccc(F)cc2)C(=O)Nc2cccc(C)c2)cc1)C(=O)O
• InChI: InChI=1S/C31H37FN2O6/c1-3-39-29(30(35)36)21-24-10-14-28(15-11-24)40-19-17-34(31(37)33-27-7-4-6-23(2)20-27)16-5-18-38-22-25-8-12-26(32)13-9-25/h4,6-15,20,29H,3,5,16-19,21-22H2,1-2H3,(H,33,37)(H,35,36)
• InChIKey: BKZCRHTYMBQFHS-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	5.69
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-[(3-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[(3-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid (CID 22230975) is 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[(3-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[(3-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCOCc2ccc(F)cc2)C(=O)Nc2cccc(C)c2)cc1)C(=O)O.

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

The InChIKey is BKZCRHTYMBQFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O6/c1-3-39-29(30(35)36)21-24-10-14-28(15-11-24)40-19-17-34(31(37)33-27-7-4-6-23(2)20-27)16-5-18-38-22-25-8-12-26(32)13-9-25/h4,6-15,20,29H,3,5,16-19,21-22H2,1-2H3,(H,33,37)(H,35,36).

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

2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[(3-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 552.64 g/mol, XLogP of 5.69, 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-[(3-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22230975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).