ethyl (E)-2-[(5-tert-butyl-2-hydroxyphenyl)iminomethyl]-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate

C22H21F4NO4 — CID 135737434

About ethyl (E)-2-[(5-tert-butyl-2-hydroxyphenyl)iminomethyl]-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate

ethyl (E)-2-[(5-tert-butyl-2-hydroxyphenyl)iminomethyl]-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate (PubChem CID 135737434) has the molecular formula C22H21F4NO4 and a molecular weight of 439.41 g/mol. Its IUPAC name is ethyl (E)-2-[(5-tert-butyl-2-hydroxyphenyl)iminomethyl]-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-2-[(5-tert-butyl-2-hydroxyphenyl)iminomethyl]-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
• PubChem CID: 135737434
• Molecular Formula: C22H21F4NO4
• Molecular Weight: 439.41 g/mol
• Exact Mass: 439.14
• IUPAC Name: ethyl (E)-2-[(5-tert-butyl-2-hydroxyphenyl)iminomethyl]-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
• SMILES: CCOC(=O)C(/C=N/c1cc(C(C)(C)C)ccc1O)=C(/O)c1cc(F)c(F)c(F)c1F
• InChI: InChI=1S/C22H21F4NO4/c1-5-31-21(30)13(20(29)12-9-14(23)18(25)19(26)17(12)24)10-27-15-8-11(22(2,3)4)6-7-16(15)28/h6-10,28-29H,5H2,1-4H3/b20-13+,27-10+
• InChIKey: BJDRYHGPHBNSMX-MZMHWRLVSA-N
• XLogP: 5.48
• TPSA: 79.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.41
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(5-tert-butyl-2-hydroxyphenyl)iminomethyl]-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate?

The IUPAC name of ethyl (E)-2-[(5-tert-butyl-2-hydroxyphenyl)iminomethyl]-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate (CID 135737434) is ethyl (E)-2-[(5-tert-butyl-2-hydroxyphenyl)iminomethyl]-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate.

What is the SMILES notation for ethyl (E)-2-[(5-tert-butyl-2-hydroxyphenyl)iminomethyl]-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate?

The canonical SMILES for ethyl (E)-2-[(5-tert-butyl-2-hydroxyphenyl)iminomethyl]-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate is CCOC(=O)C(/C=N/c1cc(C(C)(C)C)ccc1O)=C(/O)c1cc(F)c(F)c(F)c1F.

What is the InChIKey of ethyl (E)-2-[(5-tert-butyl-2-hydroxyphenyl)iminomethyl]-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate?

The InChIKey is BJDRYHGPHBNSMX-MZMHWRLVSA-N. The full InChI is InChI=1S/C22H21F4NO4/c1-5-31-21(30)13(20(29)12-9-14(23)18(25)19(26)17(12)24)10-27-15-8-11(22(2,3)4)6-7-16(15)28/h6-10,28-29H,5H2,1-4H3/b20-13+,27-10+.

What are the key properties of ethyl (E)-2-[(5-tert-butyl-2-hydroxyphenyl)iminomethyl]-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate?

ethyl (E)-2-[(5-tert-butyl-2-hydroxyphenyl)iminomethyl]-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate has a molecular weight of 439.41 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-2-[(5-tert-butyl-2-hydroxyphenyl)iminomethyl]-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate is sourced from PubChem (CID 135737434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).