3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid

C₃₂H₂₈ClF₃N₂O₅ — CID 145417723

About 3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 145417723) has the molecular formula C₃₂H₂₈ClF₃N₂O₅ and a molecular weight of 613.03 g/mol. Its IUPAC name is 3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid
• PubChem CID: 145417723
• Molecular Formula: C₃₂H₂₈ClF₃N₂O₅
• Molecular Weight: 613.03 g/mol
• Exact Mass: 612.16
• IUPAC Name: 3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid
• SMILES: Cc1cc(Cl)ccc1-c1ccc(NOC(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(OC(F)(F)F)cc2)cc1
• InChI: InChI=1S/C32H28ClF3N2O5/c1-20-18-25(33)10-15-28(20)22-6-11-26(12-7-22)38-43-29(23-8-13-27(14-9-23)42-32(34,35)36)19-21-2-4-24(5-3-21)31(41)37-17-16-30(39)40/h2-15,18,29,38H,16-17,19H2,1H3,(H,37,41)(H,39,40)
• InChIKey: NXJKCRWXFNVLLY-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.03
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid (CID 145417723) is 3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid is Cc1cc(Cl)ccc1-c1ccc(NOC(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(OC(F)(F)F)cc2)cc1.

What is the InChIKey of 3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid?

The InChIKey is NXJKCRWXFNVLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF3N2O5/c1-20-18-25(33)10-15-28(20)22-6-11-26(12-7-22)38-43-29(23-8-13-27(14-9-23)42-32(34,35)36)19-21-2-4-24(5-3-21)31(41)37-17-16-30(39)40/h2-15,18,29,38H,16-17,19H2,1H3,(H,37,41)(H,39,40).

What are the key properties of 3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid?

3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 613.03 g/mol, XLogP of 7.75, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 145417723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145417723 — identifiers, structure, computed properties (public domain)

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