2-[(E)-3-[4-[difluoro-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate

C29H27F5N2O7 — CID 89401221

About 2-[(E)-3-[4-[difluoro-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate

2-[(E)-3-[4-[difluoro-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate (PubChem CID 89401221) has the molecular formula C29H27F5N2O7 and a molecular weight of 610.53 g/mol. Its IUPAC name is 2-[(E)-3-[4-[difluoro-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate.

Molecular Properties

• Compound Name: 2-[(E)-3-[4-[difluoro-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
• PubChem CID: 89401221
• Molecular Formula: C29H27F5N2O7
• Molecular Weight: 610.53 g/mol
• Exact Mass: 610.17
• IUPAC Name: 2-[(E)-3-[4-[difluoro-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
• SMILES: Nc1cc(N)cc(C(=O)OCCOC(=O)/C=C/c2ccc(OC(F)(F)c3ccc(OCCOCC(F)(F)F)cc3)cc2)c1
• InChI: InChI=1S/C29H27F5N2O7/c30-28(31,32)18-39-11-12-40-24-8-4-21(5-9-24)29(33,34)43-25-6-1-19(2-7-25)3-10-26(37)41-13-14-42-27(38)20-15-22(35)17-23(36)16-20/h1-10,15-17H,11-14,18,35-36H2/b10-3+
• InChIKey: HIUIANFXTQDBBO-XCVCLJGOSA-N
• XLogP: 5.35
• TPSA: 132.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.53
LogP ≤ 5	5.35
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'}

Frequently Asked Questions

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

The IUPAC name of 2-[(E)-3-[4-[difluoro-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate (CID 89401221) is 2-[(E)-3-[4-[difluoro-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate.

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

The canonical SMILES for 2-[(E)-3-[4-[difluoro-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)OCCOC(=O)/C=C/c2ccc(OC(F)(F)c3ccc(OCCOCC(F)(F)F)cc3)cc2)c1.

What is the InChIKey of 2-[(E)-3-[4-[difluoro-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate?

The InChIKey is HIUIANFXTQDBBO-XCVCLJGOSA-N. The full InChI is InChI=1S/C29H27F5N2O7/c30-28(31,32)18-39-11-12-40-24-8-4-21(5-9-24)29(33,34)43-25-6-1-19(2-7-25)3-10-26(37)41-13-14-42-27(38)20-15-22(35)17-23(36)16-20/h1-10,15-17H,11-14,18,35-36H2/b10-3+.

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

2-[(E)-3-[4-[difluoro-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate has a molecular weight of 610.53 g/mol, XLogP of 5.35, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-3-[4-[difluoro-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate is sourced from PubChem (CID 89401221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).