6-[(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diaminobenzoate

C34H37F5N2O6 — CID 89400863

About 6-[(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diaminobenzoate

6-[(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diaminobenzoate (PubChem CID 89400863) has the molecular formula C34H37F5N2O6 and a molecular weight of 664.67 g/mol. Its IUPAC name is 6-[(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diaminobenzoate.

Molecular Properties

• Compound Name: 6-[(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diaminobenzoate
• PubChem CID: 89400863
• Molecular Formula: C34H37F5N2O6
• Molecular Weight: 664.67 g/mol
• Exact Mass: 664.26
• IUPAC Name: 6-[(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diaminobenzoate
• SMILES: Nc1cc(N)cc(C(=O)OCCCCCCOC(=O)/C=C/c2ccc(OC(F)(F)c3ccc(OCCCCC(F)(F)F)cc3)cc2)c1
• InChI: InChI=1S/C34H37F5N2O6/c35-33(36,37)17-3-6-18-44-29-14-10-26(11-15-29)34(38,39)47-30-12-7-24(8-13-30)9-16-31(42)45-19-4-1-2-5-20-46-32(43)25-21-27(40)23-28(41)22-25/h7-16,21-23H,1-6,17-20,40-41H2/b16-9+
• InChIKey: OEIFVADJASCVLN-CXUHLZMHSA-N
• XLogP: 8.06
• TPSA: 123.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.67
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diaminobenzoate?

The IUPAC name of 6-[(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diaminobenzoate (CID 89400863) is 6-[(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diaminobenzoate.

What is the SMILES notation for 6-[(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diaminobenzoate?

The canonical SMILES for 6-[(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)OCCCCCCOC(=O)/C=C/c2ccc(OC(F)(F)c3ccc(OCCCCC(F)(F)F)cc3)cc2)c1.

What is the InChIKey of 6-[(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diaminobenzoate?

The InChIKey is OEIFVADJASCVLN-CXUHLZMHSA-N. The full InChI is InChI=1S/C34H37F5N2O6/c35-33(36,37)17-3-6-18-44-29-14-10-26(11-15-29)34(38,39)47-30-12-7-24(8-13-30)9-16-31(42)45-19-4-1-2-5-20-46-32(43)25-21-27(40)23-28(41)22-25/h7-16,21-23H,1-6,17-20,40-41H2/b16-9+.

What are the key properties of 6-[(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diaminobenzoate?

6-[(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diaminobenzoate has a molecular weight of 664.67 g/mol, XLogP of 8.06, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diaminobenzoate is sourced from PubChem (CID 89400863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).