4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid

C28H27F3N2O5 — CID 66822861

About 4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid

4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid (PubChem CID 66822861) has the molecular formula C28H27F3N2O5 and a molecular weight of 528.53 g/mol. Its IUPAC name is 4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid.

Molecular Properties

• Compound Name: 4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
• PubChem CID: 66822861
• Molecular Formula: C28H27F3N2O5
• Molecular Weight: 528.53 g/mol
• Exact Mass: 528.19
• IUPAC Name: 4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
• SMILES: Nc1cc(N)cc(CCC(=Cc2ccc(C(=O)Oc3ccc(OCCCC(F)(F)F)cc3)cc2)C(=O)O)c1
• InChI: InChI=1S/C28H27F3N2O5/c29-28(30,31)12-1-13-37-24-8-10-25(11-9-24)38-27(36)20-5-2-18(3-6-20)14-21(26(34)35)7-4-19-15-22(32)17-23(33)16-19/h2-3,5-6,8-11,14-17H,1,4,7,12-13,32-33H2,(H,34,35)
• InChIKey: CAUHEXLLQQZVAL-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 124.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.53
LogP ≤ 5	5.89
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 4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid?

The IUPAC name of 4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid (CID 66822861) is 4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid.

What is the SMILES notation for 4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid?

The canonical SMILES for 4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid is Nc1cc(N)cc(CCC(=Cc2ccc(C(=O)Oc3ccc(OCCCC(F)(F)F)cc3)cc2)C(=O)O)c1.

What is the InChIKey of 4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid?

The InChIKey is CAUHEXLLQQZVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O5/c29-28(30,31)12-1-13-37-24-8-10-25(11-9-24)38-27(36)20-5-2-18(3-6-20)14-21(26(34)35)7-4-19-15-22(32)17-23(33)16-19/h2-3,5-6,8-11,14-17H,1,4,7,12-13,32-33H2,(H,34,35).

What are the key properties of 4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid?

4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid has a molecular weight of 528.53 g/mol, XLogP of 5.89, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid is sourced from PubChem (CID 66822861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).