(1E,4E)-1-(4-buta-2,3-dienoxyphenyl)-5-[4-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]methoxy]phenyl]penta-1,4-dien-3-one

C35H30F2N6O4 — CID 78321705

About (1E,4E)-1-(4-buta-2,3-dienoxyphenyl)-5-[4-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]methoxy]phenyl]penta-1,4-dien-3-one

(1E,4E)-1-(4-buta-2,3-dienoxyphenyl)-5-[4-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]methoxy]phenyl]penta-1,4-dien-3-one (PubChem CID 78321705) has the molecular formula C35H30F2N6O4 and a molecular weight of 636.66 g/mol. Its IUPAC name is (1E,4E)-1-(4-buta-2,3-dienoxyphenyl)-5-[4-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]methoxy]phenyl]penta-1,4-dien-3-one.

Molecular Properties

• Compound Name: (1E,4E)-1-(4-buta-2,3-dienoxyphenyl)-5-[4-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]methoxy]phenyl]penta-1,4-dien-3-one
• PubChem CID: 78321705
• Molecular Formula: C35H30F2N6O4
• Molecular Weight: 636.66 g/mol
• Exact Mass: 636.23
• IUPAC Name: (1E,4E)-1-(4-buta-2,3-dienoxyphenyl)-5-[4-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]methoxy]phenyl]penta-1,4-dien-3-one
• SMILES: C=C=CCOc1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CC(O)(Cn4cncn4)c4ccc(F)cc4F)nn3)cc2)cc1
• InChI: InChI=1S/C35H30F2N6O4/c1-2-3-18-46-31-13-6-26(7-14-31)4-11-30(44)12-5-27-8-15-32(16-9-27)47-21-29-20-42(41-40-29)22-35(45,23-43-25-38-24-39-43)33-17-10-28(36)19-34(33)37/h3-17,19-20,24-25,45H,1,18,21-23H2/b11-4+,12-5+
• InChIKey: NXIVBBYEFBZWFR-JLYPQOKGSA-N
• XLogP: 5.33
• TPSA: 117.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.66
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-(4-buta-2,3-dienoxyphenyl)-5-[4-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]methoxy]phenyl]penta-1,4-dien-3-one?

The IUPAC name of (1E,4E)-1-(4-buta-2,3-dienoxyphenyl)-5-[4-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]methoxy]phenyl]penta-1,4-dien-3-one (CID 78321705) is (1E,4E)-1-(4-buta-2,3-dienoxyphenyl)-5-[4-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]methoxy]phenyl]penta-1,4-dien-3-one.

What is the SMILES notation for (1E,4E)-1-(4-buta-2,3-dienoxyphenyl)-5-[4-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]methoxy]phenyl]penta-1,4-dien-3-one?

The canonical SMILES for (1E,4E)-1-(4-buta-2,3-dienoxyphenyl)-5-[4-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]methoxy]phenyl]penta-1,4-dien-3-one is C=C=CCOc1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CC(O)(Cn4cncn4)c4ccc(F)cc4F)nn3)cc2)cc1.

What is the InChIKey of (1E,4E)-1-(4-buta-2,3-dienoxyphenyl)-5-[4-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]methoxy]phenyl]penta-1,4-dien-3-one?

The InChIKey is NXIVBBYEFBZWFR-JLYPQOKGSA-N. The full InChI is InChI=1S/C35H30F2N6O4/c1-2-3-18-46-31-13-6-26(7-14-31)4-11-30(44)12-5-27-8-15-32(16-9-27)47-21-29-20-42(41-40-29)22-35(45,23-43-25-38-24-39-43)33-17-10-28(36)19-34(33)37/h3-17,19-20,24-25,45H,1,18,21-23H2/b11-4+,12-5+.

What are the key properties of (1E,4E)-1-(4-buta-2,3-dienoxyphenyl)-5-[4-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]methoxy]phenyl]penta-1,4-dien-3-one?

(1E,4E)-1-(4-buta-2,3-dienoxyphenyl)-5-[4-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]methoxy]phenyl]penta-1,4-dien-3-one has a molecular weight of 636.66 g/mol, XLogP of 5.33, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,4E)-1-(4-buta-2,3-dienoxyphenyl)-5-[4-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]methoxy]phenyl]penta-1,4-dien-3-one is sourced from PubChem (CID 78321705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).