(2E)-4-(2,4-diaminophenyl)-2-[[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]methylidene]butanoic acid

C30H29F5N2O6 — CID 87168505

About (2E)-4-(2,4-diaminophenyl)-2-[[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]methylidene]butanoic acid

(2E)-4-(2,4-diaminophenyl)-2-[[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]methylidene]butanoic acid (PubChem CID 87168505) has the molecular formula C30H29F5N2O6 and a molecular weight of 608.56 g/mol. Its IUPAC name is (2E)-4-(2,4-diaminophenyl)-2-[[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]methylidene]butanoic acid.

Molecular Properties

• Compound Name: (2E)-4-(2,4-diaminophenyl)-2-[[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]methylidene]butanoic acid
• PubChem CID: 87168505
• Molecular Formula: C30H29F5N2O6
• Molecular Weight: 608.56 g/mol
• Exact Mass: 608.19
• IUPAC Name: (2E)-4-(2,4-diaminophenyl)-2-[[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]methylidene]butanoic acid
• SMILES: COc1cc(/C=C(\CCc2ccc(N)cc2N)C(=O)O)ccc1OC(=O)c1ccc(OCCCC(F)(F)C(F)(F)F)cc1
• InChI: InChI=1S/C30H29F5N2O6/c1-41-26-16-18(15-21(27(38)39)5-4-19-6-9-22(36)17-24(19)37)3-12-25(26)43-28(40)20-7-10-23(11-8-20)42-14-2-13-29(31,32)30(33,34)35/h3,6-12,15-17H,2,4-5,13-14,36-37H2,1H3,(H,38,39)/b21-15+
• InChIKey: WYNQPEOTCUJFBK-RCCKNPSSSA-N
• XLogP: 6.54
• TPSA: 134.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.56
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-4-(2,4-diaminophenyl)-2-[[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]methylidene]butanoic acid?

The IUPAC name of (2E)-4-(2,4-diaminophenyl)-2-[[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]methylidene]butanoic acid (CID 87168505) is (2E)-4-(2,4-diaminophenyl)-2-[[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]methylidene]butanoic acid.

What is the SMILES notation for (2E)-4-(2,4-diaminophenyl)-2-[[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]methylidene]butanoic acid?

The canonical SMILES for (2E)-4-(2,4-diaminophenyl)-2-[[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]methylidene]butanoic acid is COc1cc(/C=C(\CCc2ccc(N)cc2N)C(=O)O)ccc1OC(=O)c1ccc(OCCCC(F)(F)C(F)(F)F)cc1.

What is the InChIKey of (2E)-4-(2,4-diaminophenyl)-2-[[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]methylidene]butanoic acid?

The InChIKey is WYNQPEOTCUJFBK-RCCKNPSSSA-N. The full InChI is InChI=1S/C30H29F5N2O6/c1-41-26-16-18(15-21(27(38)39)5-4-19-6-9-22(36)17-24(19)37)3-12-25(26)43-28(40)20-7-10-23(11-8-20)42-14-2-13-29(31,32)30(33,34)35/h3,6-12,15-17H,2,4-5,13-14,36-37H2,1H3,(H,38,39)/b21-15+.

What are the key properties of (2E)-4-(2,4-diaminophenyl)-2-[[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]methylidene]butanoic acid?

(2E)-4-(2,4-diaminophenyl)-2-[[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]methylidene]butanoic acid has a molecular weight of 608.56 g/mol, XLogP of 6.54, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-4-(2,4-diaminophenyl)-2-[[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]methylidene]butanoic acid is sourced from PubChem (CID 87168505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).