6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate

C34H35F5N2O7 — CID 76720961

About 6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate

6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate (PubChem CID 76720961) has the molecular formula C34H35F5N2O7 and a molecular weight of 678.65 g/mol. Its IUPAC name is 6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate.

Molecular Properties

• Compound Name: 6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
• PubChem CID: 76720961
• Molecular Formula: C34H35F5N2O7
• Molecular Weight: 678.65 g/mol
• Exact Mass: 678.24
• IUPAC Name: 6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
• SMILES: Nc1cc(N)cc(C(=O)OCCCCCCOC(=O)C=Cc2ccc(OC(=O)c3ccc(OCCCC(F)(F)C(F)(F)F)cc3)cc2)c1
• InChI: InChI=1S/C34H35F5N2O7/c35-33(36,34(37,38)39)16-5-19-45-28-13-9-24(10-14-28)32(44)48-29-11-6-23(7-12-29)8-15-30(42)46-17-3-1-2-4-18-47-31(43)25-20-26(40)22-27(41)21-25/h6-15,20-22H,1-5,16-19,40-41H2
• InChIKey: LLPXRYJILAALJR-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 140.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.65
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate?

The IUPAC name of 6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate (CID 76720961) is 6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate.

What is the SMILES notation for 6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate?

The canonical SMILES for 6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)OCCCCCCOC(=O)C=Cc2ccc(OC(=O)c3ccc(OCCCC(F)(F)C(F)(F)F)cc3)cc2)c1.

What is the InChIKey of 6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate?

The InChIKey is LLPXRYJILAALJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F5N2O7/c35-33(36,34(37,38)39)16-5-19-45-28-13-9-24(10-14-28)32(44)48-29-11-6-23(7-12-29)8-15-30(42)46-17-3-1-2-4-18-47-31(43)25-20-26(40)22-27(41)21-25/h6-15,20-22H,1-5,16-19,40-41H2.

What are the key properties of 6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate?

6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate has a molecular weight of 678.65 g/mol, XLogP of 7.40, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate is sourced from PubChem (CID 76720961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).