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

C28H25F5N2O6 — CID 89400920

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

2-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate (PubChem CID 89400920) has the molecular formula C28H25F5N2O6 and a molecular weight of 580.51 g/mol. Its IUPAC name is 2-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate.

Molecular Properties

• Compound Name: 2-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
• PubChem CID: 89400920
• Molecular Formula: C28H25F5N2O6
• Molecular Weight: 580.51 g/mol
• Exact Mass: 580.16
• IUPAC Name: 2-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropoxy)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(OCCC(F)(F)F)cc3)cc2)c1
• InChI: InChI=1S/C28H25F5N2O6/c29-27(30,31)11-12-38-23-8-4-20(5-9-23)28(32,33)41-24-6-1-18(2-7-24)3-10-25(36)39-13-14-40-26(37)19-15-21(34)17-22(35)16-19/h1-10,15-17H,11-14,34-35H2/b10-3+
• InChIKey: XUZKBYCDOQITKR-XCVCLJGOSA-N
• XLogP: 5.72
• TPSA: 123.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.51
LogP ≤ 5	5.72
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 2-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate?

The IUPAC name of 2-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate (CID 89400920) is 2-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate.

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

The canonical SMILES for 2-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropoxy)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(OCCC(F)(F)F)cc3)cc2)c1.

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

The InChIKey is XUZKBYCDOQITKR-XCVCLJGOSA-N. The full InChI is InChI=1S/C28H25F5N2O6/c29-27(30,31)11-12-38-23-8-4-20(5-9-23)28(32,33)41-24-6-1-18(2-7-24)3-10-25(36)39-13-14-40-26(37)19-15-21(34)17-22(35)16-19/h1-10,15-17H,11-14,34-35H2/b10-3+.

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

2-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate has a molecular weight of 580.51 g/mol, XLogP of 5.72, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate is sourced from PubChem (CID 89400920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).