2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[(2-methoxy-5-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid

C32H39FN2O7 — CID 22231714

About 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[(2-methoxy-5-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[(2-methoxy-5-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 22231714) has the molecular formula C32H39FN2O7 and a molecular weight of 582.67 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[(2-methoxy-5-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[(2-methoxy-5-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22231714
• Molecular Formula: C32H39FN2O7
• Molecular Weight: 582.67 g/mol
• Exact Mass: 582.27
• IUPAC Name: 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[(2-methoxy-5-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCOCc2ccc(F)cc2)C(=O)Nc2cc(C)ccc2OC)cc1)C(=O)O
• InChI: InChI=1S/C32H39FN2O7/c1-4-41-30(31(36)37)21-24-9-13-27(14-10-24)42-19-17-35(16-5-18-40-22-25-7-11-26(33)12-8-25)32(38)34-28-20-23(2)6-15-29(28)39-3/h6-15,20,30H,4-5,16-19,21-22H2,1-3H3,(H,34,38)(H,36,37)
• InChIKey: HVMNQOPDFPYOJI-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.67
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(2-methoxy-5-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[(2-methoxy-5-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid (CID 22231714) is 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[(2-methoxy-5-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[(2-methoxy-5-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[(2-methoxy-5-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCOCc2ccc(F)cc2)C(=O)Nc2cc(C)ccc2OC)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[(2-methoxy-5-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The InChIKey is HVMNQOPDFPYOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN2O7/c1-4-41-30(31(36)37)21-24-9-13-27(14-10-24)42-19-17-35(16-5-18-40-22-25-7-11-26(33)12-8-25)32(38)34-28-20-23(2)6-15-29(28)39-3/h6-15,20,30H,4-5,16-19,21-22H2,1-3H3,(H,34,38)(H,36,37).

What are the key properties of 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[(2-methoxy-5-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[(2-methoxy-5-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 582.67 g/mol, XLogP of 5.69, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[(2-methoxy-5-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22231714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).