[(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 8-[bis(prop-2-enoxy)phosphoryloxymethyl]naphthalene-1-carboxylate

C45H42F3N4O8PS — CID 46834795

About [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 8-[bis(prop-2-enoxy)phosphoryloxymethyl]naphthalene-1-carboxylate

[(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 8-[bis(prop-2-enoxy)phosphoryloxymethyl]naphthalene-1-carboxylate (PubChem CID 46834795) has the molecular formula C45H42F3N4O8PS and a molecular weight of 886.89 g/mol. Its IUPAC name is [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 8-[bis(prop-2-enoxy)phosphoryloxymethyl]naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 8-[bis(prop-2-enoxy)phosphoryloxymethyl]naphthalene-1-carboxylate
• PubChem CID: 46834795
• Molecular Formula: C45H42F3N4O8PS
• Molecular Weight: 886.89 g/mol
• Exact Mass: 886.24
• IUPAC Name: [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 8-[bis(prop-2-enoxy)phosphoryloxymethyl]naphthalene-1-carboxylate
• SMILES: C=CCOP(=O)(OCC=C)OCc1cccc2cccc(C(=O)O[C@@](Cn3cncn3)(c3ccc(F)cc3F)[C@@H](C)SC3COC(/C=C/C=C/c4ccc(C#N)cc4F)OC3)c12
• InChI: InChI=1S/C45H42F3N4O8PS/c1-4-20-57-61(54,58-21-5-2)59-25-35-13-8-11-34-12-9-14-38(43(34)35)44(53)60-45(28-52-30-50-29-51-52,39-19-18-36(46)23-41(39)48)31(3)62-37-26-55-42(56-27-37)15-7-6-10-33-17-16-32(24-49)22-40(33)47/h4-19,22-23,29-31,37,42H,1-2,20-21,25-28H2,3H3/b10-6+,15-7+/t31-,37?,42?,45-/m1/s1
• InChIKey: DAKJENLLLWEPFB-FTUXQVITSA-N
• XLogP: 9.64
• TPSA: 144.02 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.89
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 8-[bis(prop-2-enoxy)phosphoryloxymethyl]naphthalene-1-carboxylate?

The IUPAC name of [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 8-[bis(prop-2-enoxy)phosphoryloxymethyl]naphthalene-1-carboxylate (CID 46834795) is [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 8-[bis(prop-2-enoxy)phosphoryloxymethyl]naphthalene-1-carboxylate.

What is the SMILES notation for [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 8-[bis(prop-2-enoxy)phosphoryloxymethyl]naphthalene-1-carboxylate?

The canonical SMILES for [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 8-[bis(prop-2-enoxy)phosphoryloxymethyl]naphthalene-1-carboxylate is C=CCOP(=O)(OCC=C)OCc1cccc2cccc(C(=O)O[C@@](Cn3cncn3)(c3ccc(F)cc3F)[C@@H](C)SC3COC(/C=C/C=C/c4ccc(C#N)cc4F)OC3)c12.

What is the InChIKey of [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 8-[bis(prop-2-enoxy)phosphoryloxymethyl]naphthalene-1-carboxylate?

The InChIKey is DAKJENLLLWEPFB-FTUXQVITSA-N. The full InChI is InChI=1S/C45H42F3N4O8PS/c1-4-20-57-61(54,58-21-5-2)59-25-35-13-8-11-34-12-9-14-38(43(34)35)44(53)60-45(28-52-30-50-29-51-52,39-19-18-36(46)23-41(39)48)31(3)62-37-26-55-42(56-27-37)15-7-6-10-33-17-16-32(24-49)22-40(33)47/h4-19,22-23,29-31,37,42H,1-2,20-21,25-28H2,3H3/b10-6+,15-7+/t31-,37?,42?,45-/m1/s1.

What are the key properties of [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 8-[bis(prop-2-enoxy)phosphoryloxymethyl]naphthalene-1-carboxylate?

[(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 8-[bis(prop-2-enoxy)phosphoryloxymethyl]naphthalene-1-carboxylate has a molecular weight of 886.89 g/mol, XLogP of 9.64, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 8-[bis(prop-2-enoxy)phosphoryloxymethyl]naphthalene-1-carboxylate is sourced from PubChem (CID 46834795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).