1-[3-[4-[(3E)-4-(2,4-dichlorophenyl)buta-1,3-dien-2-yl]phenoxy]-2-(2,4-difluorophenyl)-2-methylpropyl]-1,2,4-triazole

C28H23Cl2F2N3O — CID 89304498

About 1-[3-[4-[(3E)-4-(2,4-dichlorophenyl)buta-1,3-dien-2-yl]phenoxy]-2-(2,4-difluorophenyl)-2-methylpropyl]-1,2,4-triazole

1-[3-[4-[(3E)-4-(2,4-dichlorophenyl)buta-1,3-dien-2-yl]phenoxy]-2-(2,4-difluorophenyl)-2-methylpropyl]-1,2,4-triazole (PubChem CID 89304498) has the molecular formula C28H23Cl2F2N3O and a molecular weight of 526.41 g/mol. Its IUPAC name is 1-[3-[4-[(3E)-4-(2,4-dichlorophenyl)buta-1,3-dien-2-yl]phenoxy]-2-(2,4-difluorophenyl)-2-methylpropyl]-1,2,4-triazole.

Molecular Properties

• Compound Name: 1-[3-[4-[(3E)-4-(2,4-dichlorophenyl)buta-1,3-dien-2-yl]phenoxy]-2-(2,4-difluorophenyl)-2-methylpropyl]-1,2,4-triazole
• PubChem CID: 89304498
• Molecular Formula: C28H23Cl2F2N3O
• Molecular Weight: 526.41 g/mol
• Exact Mass: 525.12
• IUPAC Name: 1-[3-[4-[(3E)-4-(2,4-dichlorophenyl)buta-1,3-dien-2-yl]phenoxy]-2-(2,4-difluorophenyl)-2-methylpropyl]-1,2,4-triazole
• SMILES: C=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc(OCC(C)(Cn2cncn2)c2ccc(F)cc2F)cc1
• InChI: InChI=1S/C28H23Cl2F2N3O/c1-19(3-4-21-5-8-22(29)13-26(21)30)20-6-10-24(11-7-20)36-16-28(2,15-35-18-33-17-34-35)25-12-9-23(31)14-27(25)32/h3-14,17-18H,1,15-16H2,2H3/b4-3+
• InChIKey: JLCSLXXYTQZYGB-ONEGZZNKSA-N
• XLogP: 7.63
• TPSA: 39.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.41
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(3E)-4-(2,4-dichlorophenyl)buta-1,3-dien-2-yl]phenoxy]-2-(2,4-difluorophenyl)-2-methylpropyl]-1,2,4-triazole?

The IUPAC name of 1-[3-[4-[(3E)-4-(2,4-dichlorophenyl)buta-1,3-dien-2-yl]phenoxy]-2-(2,4-difluorophenyl)-2-methylpropyl]-1,2,4-triazole (CID 89304498) is 1-[3-[4-[(3E)-4-(2,4-dichlorophenyl)buta-1,3-dien-2-yl]phenoxy]-2-(2,4-difluorophenyl)-2-methylpropyl]-1,2,4-triazole.

What is the SMILES notation for 1-[3-[4-[(3E)-4-(2,4-dichlorophenyl)buta-1,3-dien-2-yl]phenoxy]-2-(2,4-difluorophenyl)-2-methylpropyl]-1,2,4-triazole?

The canonical SMILES for 1-[3-[4-[(3E)-4-(2,4-dichlorophenyl)buta-1,3-dien-2-yl]phenoxy]-2-(2,4-difluorophenyl)-2-methylpropyl]-1,2,4-triazole is C=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc(OCC(C)(Cn2cncn2)c2ccc(F)cc2F)cc1.

What is the InChIKey of 1-[3-[4-[(3E)-4-(2,4-dichlorophenyl)buta-1,3-dien-2-yl]phenoxy]-2-(2,4-difluorophenyl)-2-methylpropyl]-1,2,4-triazole?

The InChIKey is JLCSLXXYTQZYGB-ONEGZZNKSA-N. The full InChI is InChI=1S/C28H23Cl2F2N3O/c1-19(3-4-21-5-8-22(29)13-26(21)30)20-6-10-24(11-7-20)36-16-28(2,15-35-18-33-17-34-35)25-12-9-23(31)14-27(25)32/h3-14,17-18H,1,15-16H2,2H3/b4-3+.

What are the key properties of 1-[3-[4-[(3E)-4-(2,4-dichlorophenyl)buta-1,3-dien-2-yl]phenoxy]-2-(2,4-difluorophenyl)-2-methylpropyl]-1,2,4-triazole?

1-[3-[4-[(3E)-4-(2,4-dichlorophenyl)buta-1,3-dien-2-yl]phenoxy]-2-(2,4-difluorophenyl)-2-methylpropyl]-1,2,4-triazole has a molecular weight of 526.41 g/mol, XLogP of 7.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[(3E)-4-(2,4-dichlorophenyl)buta-1,3-dien-2-yl]phenoxy]-2-(2,4-difluorophenyl)-2-methylpropyl]-1,2,4-triazole is sourced from PubChem (CID 89304498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).