3-[[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]hept-5-en-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C42H49N4O8P — CID 25158524

About 3-[[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]hept-5-en-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]hept-5-en-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 25158524) has the molecular formula C42H49N4O8P and a molecular weight of 768.85 g/mol. Its IUPAC name is 3-[[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]hept-5-en-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]hept-5-en-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 25158524
• Molecular Formula: C42H49N4O8P
• Molecular Weight: 768.85 g/mol
• Exact Mass: 768.33
• IUPAC Name: 3-[[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]hept-5-en-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(OCC23OC(n4ccc(=O)[nH]c4=O)C(C=C2C)C3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C42H49N4O8P/c1-28(2)46(29(3)4)55(52-25-11-23-43)54-38-36-26-30(5)41(38,53-39(36)45-24-22-37(47)44-40(45)48)27-51-42(31-12-9-8-10-13-31,32-14-18-34(49-6)19-15-32)33-16-20-35(50-7)21-17-33/h8-10,12-22,24,26,28-29,36,38-39H,11,25,27H2,1-7H3,(H,44,47,48)
• InChIKey: DWIIISQFRFNDQM-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 137.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.85
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]hept-5-en-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]hept-5-en-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 25158524) is 3-[[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]hept-5-en-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]hept-5-en-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]hept-5-en-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OCC23OC(n4ccc(=O)[nH]c4=O)C(C=C2C)C3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]hept-5-en-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is DWIIISQFRFNDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N4O8P/c1-28(2)46(29(3)4)55(52-25-11-23-43)54-38-36-26-30(5)41(38,53-39(36)45-24-22-37(47)44-40(45)48)27-51-42(31-12-9-8-10-13-31,32-14-18-34(49-6)19-15-32)33-16-20-35(50-7)21-17-33/h8-10,12-22,24,26,28-29,36,38-39H,11,25,27H2,1-7H3,(H,44,47,48).

What are the key properties of 3-[[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]hept-5-en-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]hept-5-en-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 768.85 g/mol, XLogP of 7.07, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]hept-5-en-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 25158524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).