2-ethoxy-3-[4-[2-[3-phenoxypropyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid

C30H33F3N2O7 — CID 22229480

About 2-ethoxy-3-[4-[2-[3-phenoxypropyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[3-phenoxypropyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 22229480) has the molecular formula C30H33F3N2O7 and a molecular weight of 590.60 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[3-phenoxypropyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[3-phenoxypropyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22229480
• Molecular Formula: C30H33F3N2O7
• Molecular Weight: 590.60 g/mol
• Exact Mass: 590.22
• IUPAC Name: 2-ethoxy-3-[4-[2-[3-phenoxypropyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCOc2ccccc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)C(=O)O
• InChI: InChI=1S/C30H33F3N2O7/c1-2-39-27(28(36)37)21-22-9-13-25(14-10-22)41-20-18-35(17-6-19-40-24-7-4-3-5-8-24)29(38)34-23-11-15-26(16-12-23)42-30(31,32)33/h3-5,7-16,27H,2,6,17-21H2,1H3,(H,34,38)(H,36,37)
• InChIKey: UKZPESMSKMULCV-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.60
LogP ≤ 5	6.00
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-phenoxypropyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[3-phenoxypropyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid (CID 22229480) is 2-ethoxy-3-[4-[2-[3-phenoxypropyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-ethoxy-3-[4-[2-[3-phenoxypropyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCOc2ccccc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)C(=O)O.

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

The InChIKey is UKZPESMSKMULCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N2O7/c1-2-39-27(28(36)37)21-22-9-13-25(14-10-22)41-20-18-35(17-6-19-40-24-7-4-3-5-8-24)29(38)34-23-11-15-26(16-12-23)42-30(31,32)33/h3-5,7-16,27H,2,6,17-21H2,1H3,(H,34,38)(H,36,37).

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

2-ethoxy-3-[4-[2-[3-phenoxypropyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 590.60 g/mol, XLogP of 6.00, 16 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-phenoxypropyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22229480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).