(E)-3-(4-methoxyphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one

C23H17F3N4O2 — CID 11590239

About (E)-3-(4-methoxyphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one

(E)-3-(4-methoxyphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one (PubChem CID 11590239) has the molecular formula C23H17F3N4O2 and a molecular weight of 438.41 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(4-methoxyphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one
• PubChem CID: 11590239
• Molecular Formula: C23H17F3N4O2
• Molecular Weight: 438.41 g/mol
• Exact Mass: 438.13
• IUPAC Name: (E)-3-(4-methoxyphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2nnn(-c3ccnc4c(C(F)(F)F)cccc34)c2C)cc1
• InChI: InChI=1S/C23H17F3N4O2/c1-14-21(20(31)11-8-15-6-9-16(32-2)10-7-15)28-29-30(14)19-12-13-27-22-17(19)4-3-5-18(22)23(24,25)26/h3-13H,1-2H3/b11-8+
• InChIKey: FDXCZRFWTGFGHO-DHZHZOJOSA-N
• XLogP: 5.05
• TPSA: 69.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.41
LogP ≤ 5	5.05
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 (E)-3-(4-methoxyphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(4-methoxyphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one (CID 11590239) is (E)-3-(4-methoxyphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(4-methoxyphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(4-methoxyphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2nnn(-c3ccnc4c(C(F)(F)F)cccc34)c2C)cc1.

What is the InChIKey of (E)-3-(4-methoxyphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one?

The InChIKey is FDXCZRFWTGFGHO-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H17F3N4O2/c1-14-21(20(31)11-8-15-6-9-16(32-2)10-7-15)28-29-30(14)19-12-13-27-22-17(19)4-3-5-18(22)23(24,25)26/h3-13H,1-2H3/b11-8+.

What are the key properties of (E)-3-(4-methoxyphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one?

(E)-3-(4-methoxyphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one has a molecular weight of 438.41 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-methoxyphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 11590239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).