5-(3,5-diaminophenyl)-2-[[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid

C27H25F3N2O5 — CID 66822885

About 5-(3,5-diaminophenyl)-2-[[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid

5-(3,5-diaminophenyl)-2-[[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid (PubChem CID 66822885) has the molecular formula C27H25F3N2O5 and a molecular weight of 514.50 g/mol. Its IUPAC name is 5-(3,5-diaminophenyl)-2-[[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid.

Molecular Properties

• Compound Name: 5-(3,5-diaminophenyl)-2-[[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid
• PubChem CID: 66822885
• Molecular Formula: C27H25F3N2O5
• Molecular Weight: 514.50 g/mol
• Exact Mass: 514.17
• IUPAC Name: 5-(3,5-diaminophenyl)-2-[[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid
• SMILES: Nc1cc(N)cc(CCCC(=Cc2ccc(OC(=O)c3ccc(OCC(F)(F)F)cc3)cc2)C(=O)O)c1
• InChI: InChI=1S/C27H25F3N2O5/c28-27(29,30)16-36-23-10-6-19(7-11-23)26(35)37-24-8-4-17(5-9-24)12-20(25(33)34)3-1-2-18-13-21(31)15-22(32)14-18/h4-15H,1-3,16,31-32H2,(H,33,34)
• InChIKey: PGLFORCGZYFFDV-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 124.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.50
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-diaminophenyl)-2-[[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid?

The IUPAC name of 5-(3,5-diaminophenyl)-2-[[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid (CID 66822885) is 5-(3,5-diaminophenyl)-2-[[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid.

What is the SMILES notation for 5-(3,5-diaminophenyl)-2-[[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid?

The canonical SMILES for 5-(3,5-diaminophenyl)-2-[[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid is Nc1cc(N)cc(CCCC(=Cc2ccc(OC(=O)c3ccc(OCC(F)(F)F)cc3)cc2)C(=O)O)c1.

What is the InChIKey of 5-(3,5-diaminophenyl)-2-[[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid?

The InChIKey is PGLFORCGZYFFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O5/c28-27(29,30)16-36-23-10-6-19(7-11-23)26(35)37-24-8-4-17(5-9-24)12-20(25(33)34)3-1-2-18-13-21(31)15-22(32)14-18/h4-15H,1-3,16,31-32H2,(H,33,34).

What are the key properties of 5-(3,5-diaminophenyl)-2-[[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid?

5-(3,5-diaminophenyl)-2-[[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid has a molecular weight of 514.50 g/mol, XLogP of 5.50, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,5-diaminophenyl)-2-[[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid is sourced from PubChem (CID 66822885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).