1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-(2-oxopropyl)pyrimidin-2-one

C43H56N3O8P — CID 160725803

About 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-(2-oxopropyl)pyrimidin-2-one

1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-(2-oxopropyl)pyrimidin-2-one (PubChem CID 160725803) has the molecular formula C43H56N3O8P and a molecular weight of 773.91 g/mol. Its IUPAC name is 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-(2-oxopropyl)pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-(2-oxopropyl)pyrimidin-2-one
• PubChem CID: 160725803
• Molecular Formula: C43H56N3O8P
• Molecular Weight: 773.91 g/mol
• Exact Mass: 773.38
• IUPAC Name: 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-(2-oxopropyl)pyrimidin-2-one
• SMILES: CCCCOP(OC1CC(n2ccc(CC(C)=O)nc2=O)OC1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)N(C(C)C)C(C)C
• InChI: InChI=1S/C43H56N3O8P/c1-9-10-26-52-55(46(30(2)3)31(4)5)54-39-28-41(45-25-24-36(27-32(6)47)44-42(45)48)53-40(39)29-51-43(33-14-12-11-13-15-33,34-16-20-37(49-7)21-17-34)35-18-22-38(50-8)23-19-35/h11-25,30-31,39-41H,9-10,26-29H2,1-8H3
• InChIKey: RTRQTSRLZRSZLV-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 110.58 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.91
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-(2-oxopropyl)pyrimidin-2-one?

The IUPAC name of 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-(2-oxopropyl)pyrimidin-2-one (CID 160725803) is 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-(2-oxopropyl)pyrimidin-2-one.

What is the SMILES notation for 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-(2-oxopropyl)pyrimidin-2-one?

The canonical SMILES for 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-(2-oxopropyl)pyrimidin-2-one is CCCCOP(OC1CC(n2ccc(CC(C)=O)nc2=O)OC1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)N(C(C)C)C(C)C.

What is the InChIKey of 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-(2-oxopropyl)pyrimidin-2-one?

The InChIKey is RTRQTSRLZRSZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56N3O8P/c1-9-10-26-52-55(46(30(2)3)31(4)5)54-39-28-41(45-25-24-36(27-32(6)47)44-42(45)48)53-40(39)29-51-43(33-14-12-11-13-15-33,34-16-20-37(49-7)21-17-34)35-18-22-38(50-8)23-19-35/h11-25,30-31,39-41H,9-10,26-29H2,1-8H3.

What are the key properties of 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-(2-oxopropyl)pyrimidin-2-one?

1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-(2-oxopropyl)pyrimidin-2-one has a molecular weight of 773.91 g/mol, XLogP of 8.24, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-(2-oxopropyl)pyrimidin-2-one is sourced from PubChem (CID 160725803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).