ethyl 3-(4-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]prop-2-enoate

C28H24F3N3O3 — CID 76579320

About ethyl 3-(4-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]prop-2-enoate

ethyl 3-(4-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]prop-2-enoate (PubChem CID 76579320) has the molecular formula C28H24F3N3O3 and a molecular weight of 507.51 g/mol. Its IUPAC name is ethyl 3-(4-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl 3-(4-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]prop-2-enoate
• PubChem CID: 76579320
• Molecular Formula: C28H24F3N3O3
• Molecular Weight: 507.51 g/mol
• Exact Mass: 507.18
• IUPAC Name: ethyl 3-(4-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]prop-2-enoate
• SMILES: CCOC(=O)C=C(c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1)c1nncn1C
• InChI: InChI=1S/C28H24F3N3O3/c1-3-36-26(35)16-25(27-33-32-18-34(27)2)21-9-13-24(14-10-21)37-17-19-5-4-6-22(15-19)20-7-11-23(12-8-20)28(29,30)31/h4-16,18H,3,17H2,1-2H3
• InChIKey: WGAVFNDMVAHHLN-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 66.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.51
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]prop-2-enoate?

The IUPAC name of ethyl 3-(4-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]prop-2-enoate (CID 76579320) is ethyl 3-(4-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]prop-2-enoate.

What is the SMILES notation for ethyl 3-(4-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]prop-2-enoate?

The canonical SMILES for ethyl 3-(4-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]prop-2-enoate is CCOC(=O)C=C(c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1)c1nncn1C.

What is the InChIKey of ethyl 3-(4-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]prop-2-enoate?

The InChIKey is WGAVFNDMVAHHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O3/c1-3-36-26(35)16-25(27-33-32-18-34(27)2)21-9-13-24(14-10-21)37-17-19-5-4-6-22(15-19)20-7-11-23(12-8-20)28(29,30)31/h4-16,18H,3,17H2,1-2H3.

What are the key properties of ethyl 3-(4-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]prop-2-enoate?

ethyl 3-(4-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]prop-2-enoate has a molecular weight of 507.51 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(4-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 76579320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).