1-[4-[(3E)-4-(2,4-dichlorophenyl)buta-1,3-dien-2-yl]phenoxy]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

C27H21Cl2F2N3O2 — CID 122643774

About 1-[4-[(3E)-4-(2,4-dichlorophenyl)buta-1,3-dien-2-yl]phenoxy]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

1-[4-[(3E)-4-(2,4-dichlorophenyl)buta-1,3-dien-2-yl]phenoxy]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 122643774) has the molecular formula C27H21Cl2F2N3O2 and a molecular weight of 528.39 g/mol. Its IUPAC name is 1-[4-[(3E)-4-(2,4-dichlorophenyl)buta-1,3-dien-2-yl]phenoxy]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[(3E)-4-(2,4-dichlorophenyl)buta-1,3-dien-2-yl]phenoxy]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
• PubChem CID: 122643774
• Molecular Formula: C27H21Cl2F2N3O2
• Molecular Weight: 528.39 g/mol
• Exact Mass: 527.10
• IUPAC Name: 1-[4-[(3E)-4-(2,4-dichlorophenyl)buta-1,3-dien-2-yl]phenoxy]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
• SMILES: C=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc(OCC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1
• InChI: InChI=1S/C27H21Cl2F2N3O2/c1-18(2-3-20-4-7-21(28)12-25(20)29)19-5-9-23(10-6-19)36-15-27(35,14-34-17-32-16-33-34)24-11-8-22(30)13-26(24)31/h2-13,16-17,35H,1,14-15H2/b3-2+
• InChIKey: RTVCARUKKJRDRC-NSCUHMNNSA-N
• XLogP: 6.56
• TPSA: 60.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.39
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(3E)-4-(2,4-dichlorophenyl)buta-1,3-dien-2-yl]phenoxy]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 122643774) is 1-[4-[(3E)-4-(2,4-dichlorophenyl)buta-1,3-dien-2-yl]phenoxy]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

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

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

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

The InChIKey is RTVCARUKKJRDRC-NSCUHMNNSA-N. The full InChI is InChI=1S/C27H21Cl2F2N3O2/c1-18(2-3-20-4-7-21(28)12-25(20)29)19-5-9-23(10-6-19)36-15-27(35,14-34-17-32-16-33-34)24-11-8-22(30)13-26(24)31/h2-13,16-17,35H,1,14-15H2/b3-2+.

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

1-[4-[(3E)-4-(2,4-dichlorophenyl)buta-1,3-dien-2-yl]phenoxy]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 528.39 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3E)-4-(2,4-dichlorophenyl)buta-1,3-dien-2-yl]phenoxy]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 122643774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).