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

C31H36F2N2O6 — CID 23059761

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

2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-[4-[(4-fluorophenyl)methoxy]butyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 23059761) has the molecular formula C31H36F2N2O6 and a molecular weight of 570.63 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-[4-[(4-fluorophenyl)methoxy]butyl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-[4-[(4-fluorophenyl)methoxy]butyl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 23059761
• Molecular Formula: C31H36F2N2O6
• Molecular Weight: 570.63 g/mol
• Exact Mass: 570.25
• IUPAC Name: 2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-[4-[(4-fluorophenyl)methoxy]butyl]amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCOCc2ccc(F)cc2)C(=O)Nc2ccc(F)cc2)cc1)C(=O)O
• InChI: InChI=1S/C31H36F2N2O6/c1-2-40-29(30(36)37)21-23-7-15-28(16-8-23)41-20-18-35(31(38)34-27-13-11-26(33)12-14-27)17-3-4-19-39-22-24-5-9-25(32)10-6-24/h5-16,29H,2-4,17-22H2,1H3,(H,34,38)(H,36,37)
• InChIKey: NXMNDAKHLRELQH-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.63
LogP ≤ 5	5.91
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-[(4-fluorophenyl)carbamoyl-[4-[(4-fluorophenyl)methoxy]butyl]amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-[4-[(4-fluorophenyl)methoxy]butyl]amino]ethoxy]phenyl]propanoic acid (CID 23059761) is 2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-[4-[(4-fluorophenyl)methoxy]butyl]amino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-[4-[(4-fluorophenyl)methoxy]butyl]amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCCOCc2ccc(F)cc2)C(=O)Nc2ccc(F)cc2)cc1)C(=O)O.

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

The InChIKey is NXMNDAKHLRELQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N2O6/c1-2-40-29(30(36)37)21-23-7-15-28(16-8-23)41-20-18-35(31(38)34-27-13-11-26(33)12-14-27)17-3-4-19-39-22-24-5-9-25(32)10-6-24/h5-16,29H,2-4,17-22H2,1H3,(H,34,38)(H,36,37).

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

2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-[4-[(4-fluorophenyl)methoxy]butyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 570.63 g/mol, XLogP of 5.91, 17 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-[(4-fluorophenyl)carbamoyl-[4-[(4-fluorophenyl)methoxy]butyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 23059761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).