(2E)-5-(2,4-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid

C29H29F3N2O5 — CID 67078181

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

(2E)-5-(2,4-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid (PubChem CID 67078181) has the molecular formula C29H29F3N2O5 and a molecular weight of 542.55 g/mol. Its IUPAC name is (2E)-5-(2,4-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid.

Molecular Properties

• Compound Name: (2E)-5-(2,4-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid
• PubChem CID: 67078181
• Molecular Formula: C29H29F3N2O5
• Molecular Weight: 542.55 g/mol
• Exact Mass: 542.20
• IUPAC Name: (2E)-5-(2,4-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid
• SMILES: Nc1ccc(CCC/C(=C\c2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)C(=O)O)c(N)c1
• InChI: InChI=1S/C29H29F3N2O5/c30-29(31,32)15-2-16-38-24-13-8-21(9-14-24)28(37)39-25-11-5-19(6-12-25)17-22(27(35)36)4-1-3-20-7-10-23(33)18-26(20)34/h5-14,17-18H,1-4,15-16,33-34H2,(H,35,36)/b22-17+
• InChIKey: UZIQZSBGLGBYIJ-OQKWZONESA-N
• XLogP: 6.28
• TPSA: 124.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.55
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2E)-5-(2,4-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid?

The IUPAC name of (2E)-5-(2,4-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid (CID 67078181) is (2E)-5-(2,4-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid.

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

The canonical SMILES for (2E)-5-(2,4-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid is Nc1ccc(CCC/C(=C\c2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)C(=O)O)c(N)c1.

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

The InChIKey is UZIQZSBGLGBYIJ-OQKWZONESA-N. The full InChI is InChI=1S/C29H29F3N2O5/c30-29(31,32)15-2-16-38-24-13-8-21(9-14-24)28(37)39-25-11-5-19(6-12-25)17-22(27(35)36)4-1-3-20-7-10-23(33)18-26(20)34/h5-14,17-18H,1-4,15-16,33-34H2,(H,35,36)/b22-17+.

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

(2E)-5-(2,4-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid has a molecular weight of 542.55 g/mol, XLogP of 6.28, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-5-(2,4-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid is sourced from PubChem (CID 67078181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).