3-[[(1R,3S,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-prop-2-enoxyphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;but-1-ene

C49H61N2O8P — CID 91223058

About 3-[[(1R,3S,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-prop-2-enoxyphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;but-1-ene

3-[[(1R,3S,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-prop-2-enoxyphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;but-1-ene (PubChem CID 91223058) has the molecular formula C49H61N2O8P and a molecular weight of 837.01 g/mol. Its IUPAC name is 3-[[(1R,3S,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-prop-2-enoxyphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;but-1-ene.

Molecular Properties

• Compound Name: 3-[[(1R,3S,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-prop-2-enoxyphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;but-1-ene
• PubChem CID: 91223058
• Molecular Formula: C49H61N2O8P
• Molecular Weight: 837.01 g/mol
• Exact Mass: 836.42
• IUPAC Name: 3-[[(1R,3S,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-prop-2-enoxyphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;but-1-ene
• SMILES: C=CCC.C=CCOc1ccccc1[C@@H]1O[C@@]2(COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)CO[C@H]1C2OP(OCCC#N)N(C(C)C)C(C)C
• InChI: InChI=1S/C45H53N2O8P.C4H8/c1-8-28-50-40-18-13-12-17-39(40)41-42-43(55-56(53-29-14-27-46)47(32(2)3)33(4)5)44(54-41,30-51-42)31-52-45(34-15-10-9-11-16-34,35-19-23-37(48-6)24-20-35)36-21-25-38(49-7)26-22-36;1-3-4-2/h8-13,15-26,32-33,41-43H,1,14,28-31H2,2-7H3;3H,1,4H2,2H3/t41-,42+,43?,44+,56?;/m0./s1
• InChIKey: KNWKEXJVXUGZJX-ADYQJLSQSA-N
• XLogP: 10.73
• TPSA: 100.87 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.01
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,3S,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-prop-2-enoxyphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;but-1-ene?

The IUPAC name of 3-[[(1R,3S,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-prop-2-enoxyphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;but-1-ene (CID 91223058) is 3-[[(1R,3S,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-prop-2-enoxyphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;but-1-ene.

What is the SMILES notation for 3-[[(1R,3S,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-prop-2-enoxyphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;but-1-ene?

The canonical SMILES for 3-[[(1R,3S,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-prop-2-enoxyphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;but-1-ene is C=CCC.C=CCOc1ccccc1[C@@H]1O[C@@]2(COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)CO[C@H]1C2OP(OCCC#N)N(C(C)C)C(C)C.

What is the InChIKey of 3-[[(1R,3S,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-prop-2-enoxyphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;but-1-ene?

The InChIKey is KNWKEXJVXUGZJX-ADYQJLSQSA-N. The full InChI is InChI=1S/C45H53N2O8P.C4H8/c1-8-28-50-40-18-13-12-17-39(40)41-42-43(55-56(53-29-14-27-46)47(32(2)3)33(4)5)44(54-41,30-51-42)31-52-45(34-15-10-9-11-16-34,35-19-23-37(48-6)24-20-35)36-21-25-38(49-7)26-22-36;1-3-4-2/h8-13,15-26,32-33,41-43H,1,14,28-31H2,2-7H3;3H,1,4H2,2H3/t41-,42+,43?,44+,56?;/m0./s1.

What are the key properties of 3-[[(1R,3S,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-prop-2-enoxyphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;but-1-ene?

3-[[(1R,3S,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-prop-2-enoxyphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;but-1-ene has a molecular weight of 837.01 g/mol, XLogP of 10.73, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R,3S,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-prop-2-enoxyphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;but-1-ene is sourced from PubChem (CID 91223058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).