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

C33H35F5N2O5 — CID 89401456

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

4-[(E)-3-[4-[difluoro-[4-(6,6,6-trifluorohexyl)phenyl]methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate (PubChem CID 89401456) has the molecular formula C33H35F5N2O5 and a molecular weight of 634.64 g/mol. Its IUPAC name is 4-[(E)-3-[4-[difluoro-[4-(6,6,6-trifluorohexyl)phenyl]methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate.

Molecular Properties

• Compound Name: 4-[(E)-3-[4-[difluoro-[4-(6,6,6-trifluorohexyl)phenyl]methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate
• PubChem CID: 89401456
• Molecular Formula: C33H35F5N2O5
• Molecular Weight: 634.64 g/mol
• Exact Mass: 634.25
• IUPAC Name: 4-[(E)-3-[4-[difluoro-[4-(6,6,6-trifluorohexyl)phenyl]methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate
• SMILES: Nc1cc(N)cc(C(=O)OCCCCOC(=O)/C=C/c2ccc(OC(F)(F)c3ccc(CCCCCC(F)(F)F)cc3)cc2)c1
• InChI: InChI=1S/C33H35F5N2O5/c34-32(35,36)17-3-1-2-6-23-7-12-26(13-8-23)33(37,38)45-29-14-9-24(10-15-29)11-16-30(41)43-18-4-5-19-44-31(42)25-20-27(39)22-28(40)21-25/h7-16,20-22H,1-6,17-19,39-40H2/b16-11+
• InChIKey: NJHZGFJLGFPJAM-LFIBNONCSA-N
• XLogP: 7.84
• TPSA: 113.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.64
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

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

The IUPAC name of 4-[(E)-3-[4-[difluoro-[4-(6,6,6-trifluorohexyl)phenyl]methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate (CID 89401456) is 4-[(E)-3-[4-[difluoro-[4-(6,6,6-trifluorohexyl)phenyl]methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate.

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

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

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

The InChIKey is NJHZGFJLGFPJAM-LFIBNONCSA-N. The full InChI is InChI=1S/C33H35F5N2O5/c34-32(35,36)17-3-1-2-6-23-7-12-26(13-8-23)33(37,38)45-29-14-9-24(10-15-29)11-16-30(41)43-18-4-5-19-44-31(42)25-20-27(39)22-28(40)21-25/h7-16,20-22H,1-6,17-19,39-40H2/b16-11+.

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

4-[(E)-3-[4-[difluoro-[4-(6,6,6-trifluorohexyl)phenyl]methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate has a molecular weight of 634.64 g/mol, XLogP of 7.84, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[4-[difluoro-[4-(6,6,6-trifluorohexyl)phenyl]methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate is sourced from PubChem (CID 89401456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).