2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid

C31H36FN3O8 — CID 22230840

About 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 22230840) has the molecular formula C31H36FN3O8 and a molecular weight of 597.64 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22230840
• Molecular Formula: C31H36FN3O8
• Molecular Weight: 597.64 g/mol
• Exact Mass: 597.25
• IUPAC Name: 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCOc2ccc(F)cc2)C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc1)C(=O)O
• InChI: InChI=1S/C31H36FN3O8/c1-3-41-29(30(36)37)20-23-7-12-26(13-8-23)43-19-17-34(16-4-5-18-42-27-14-9-24(32)10-15-27)31(38)33-25-11-6-22(2)28(21-25)35(39)40/h6-15,21,29H,3-5,16-20H2,1-2H3,(H,33,38)(H,36,37)
• InChIKey: ZOYJNOLQAACTLM-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 140.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.64
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid (CID 22230840) is 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCCOc2ccc(F)cc2)C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc1)C(=O)O.

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

The InChIKey is ZOYJNOLQAACTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O8/c1-3-41-29(30(36)37)20-23-7-12-26(13-8-23)43-19-17-34(16-4-5-18-42-27-14-9-24(32)10-15-27)31(38)33-25-11-6-22(2)28(21-25)35(39)40/h6-15,21,29H,3-5,16-20H2,1-2H3,(H,33,38)(H,36,37).

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

2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 597.64 g/mol, XLogP of 5.85, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22230840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).