2-(2,4-difluorophenyl)-3-methyl-4-[2-[4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C30H31F6N3O4 — CID 139793685

About 2-(2,4-difluorophenyl)-3-methyl-4-[2-[4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

2-(2,4-difluorophenyl)-3-methyl-4-[2-[4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 139793685) has the molecular formula C30H31F6N3O4 and a molecular weight of 611.58 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-3-methyl-4-[2-[4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-3-methyl-4-[2-[4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
• PubChem CID: 139793685
• Molecular Formula: C30H31F6N3O4
• Molecular Weight: 611.58 g/mol
• Exact Mass: 611.22
• IUPAC Name: 2-(2,4-difluorophenyl)-3-methyl-4-[2-[4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
• SMILES: CC(CC1COC(C=CC=Cc2ccc(OCC(F)(F)C(F)F)cc2)OC1)C(O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C30H31F6N3O4/c1-20(29(40,16-39-19-37-18-38-39)25-11-8-23(31)13-26(25)32)12-22-14-41-27(42-15-22)5-3-2-4-21-6-9-24(10-7-21)43-17-30(35,36)28(33)34/h2-11,13,18-20,22,27-28,40H,12,14-17H2,1H3
• InChIKey: GPXLHBCTMYDLTL-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 78.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.58
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-3-methyl-4-[2-[4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

The IUPAC name of 2-(2,4-difluorophenyl)-3-methyl-4-[2-[4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 139793685) is 2-(2,4-difluorophenyl)-3-methyl-4-[2-[4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

What is the SMILES notation for 2-(2,4-difluorophenyl)-3-methyl-4-[2-[4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

The canonical SMILES for 2-(2,4-difluorophenyl)-3-methyl-4-[2-[4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(CC1COC(C=CC=Cc2ccc(OCC(F)(F)C(F)F)cc2)OC1)C(O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 2-(2,4-difluorophenyl)-3-methyl-4-[2-[4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

The InChIKey is GPXLHBCTMYDLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F6N3O4/c1-20(29(40,16-39-19-37-18-38-39)25-11-8-23(31)13-26(25)32)12-22-14-41-27(42-15-22)5-3-2-4-21-6-9-24(10-7-21)43-17-30(35,36)28(33)34/h2-11,13,18-20,22,27-28,40H,12,14-17H2,1H3.

What are the key properties of 2-(2,4-difluorophenyl)-3-methyl-4-[2-[4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

2-(2,4-difluorophenyl)-3-methyl-4-[2-[4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 611.58 g/mol, XLogP of 6.01, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-3-methyl-4-[2-[4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 139793685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).