3-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)phenyl]methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate

C29H27F5N2O5 — CID 89401034

About 3-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)phenyl]methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate

3-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)phenyl]methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate (PubChem CID 89401034) has the molecular formula C29H27F5N2O5 and a molecular weight of 578.53 g/mol. Its IUPAC name is 3-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)phenyl]methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate.

Molecular Properties

• Compound Name: 3-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)phenyl]methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate
• PubChem CID: 89401034
• Molecular Formula: C29H27F5N2O5
• Molecular Weight: 578.53 g/mol
• Exact Mass: 578.18
• IUPAC Name: 3-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)phenyl]methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate
• SMILES: Nc1cc(N)cc(C(=O)OCCCOC(=O)/C=C/c2ccc(OC(F)(F)c3ccc(CCC(F)(F)F)cc3)cc2)c1
• InChI: InChI=1S/C29H27F5N2O5/c30-28(31,32)13-12-20-2-7-22(8-3-20)29(33,34)41-25-9-4-19(5-10-25)6-11-26(37)39-14-1-15-40-27(38)21-16-23(35)18-24(36)17-21/h2-11,16-18H,1,12-15,35-36H2/b11-6+
• InChIKey: ZQBHHQSTCOIADQ-IZZDOVSWSA-N
• XLogP: 6.28
• TPSA: 113.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.53
LogP ≤ 5	6.28
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 3-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)phenyl]methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate?

The IUPAC name of 3-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)phenyl]methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate (CID 89401034) is 3-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)phenyl]methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate.

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

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

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

The InChIKey is ZQBHHQSTCOIADQ-IZZDOVSWSA-N. The full InChI is InChI=1S/C29H27F5N2O5/c30-28(31,32)13-12-20-2-7-22(8-3-20)29(33,34)41-25-9-4-19(5-10-25)6-11-26(37)39-14-1-15-40-27(38)21-16-23(35)18-24(36)17-21/h2-11,16-18H,1,12-15,35-36H2/b11-6+.

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

3-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)phenyl]methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate has a molecular weight of 578.53 g/mol, XLogP of 6.28, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)phenyl]methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate is sourced from PubChem (CID 89401034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).