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

C30H29F5N2O6 — CID 89401170

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

4-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate (PubChem CID 89401170) has the molecular formula C30H29F5N2O6 and a molecular weight of 608.56 g/mol. Its IUPAC name is 4-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate.

Molecular Properties

• Compound Name: 4-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate
• PubChem CID: 89401170
• Molecular Formula: C30H29F5N2O6
• Molecular Weight: 608.56 g/mol
• Exact Mass: 608.19
• IUPAC Name: 4-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropoxy)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(OCCC(F)(F)F)cc3)cc2)c1
• InChI: InChI=1S/C30H29F5N2O6/c31-29(32,33)13-16-40-25-10-6-22(7-11-25)30(34,35)43-26-8-3-20(4-9-26)5-12-27(38)41-14-1-2-15-42-28(39)21-17-23(36)19-24(37)18-21/h3-12,17-19H,1-2,13-16,36-37H2/b12-5+
• InChIKey: MGNVWLSNDCEVSU-LFYBBSHMSA-N
• XLogP: 6.50
• TPSA: 123.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.56
LogP ≤ 5	6.50
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 4-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate?

The IUPAC name of 4-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate (CID 89401170) is 4-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate.

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

The canonical SMILES for 4-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropoxy)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(OCCC(F)(F)F)cc3)cc2)c1.

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

The InChIKey is MGNVWLSNDCEVSU-LFYBBSHMSA-N. The full InChI is InChI=1S/C30H29F5N2O6/c31-29(32,33)13-16-40-25-10-6-22(7-11-25)30(34,35)43-26-8-3-20(4-9-26)5-12-27(38)41-14-1-2-15-42-28(39)21-17-23(36)19-24(37)18-21/h3-12,17-19H,1-2,13-16,36-37H2/b12-5+.

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

4-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate has a molecular weight of 608.56 g/mol, XLogP of 6.50, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate is sourced from PubChem (CID 89401170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).