[3-acetamido-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-methyloxan-4-yl] benzoate

C48H60N3O10P — CID 164947277

About [3-acetamido-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-methyloxan-4-yl] benzoate

[3-acetamido-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-methyloxan-4-yl] benzoate (PubChem CID 164947277) has the molecular formula C48H60N3O10P and a molecular weight of 869.99 g/mol. Its IUPAC name is [3-acetamido-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-methyloxan-4-yl] benzoate.

Molecular Properties

• Compound Name: [3-acetamido-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-methyloxan-4-yl] benzoate
• PubChem CID: 164947277
• Molecular Formula: C48H60N3O10P
• Molecular Weight: 869.99 g/mol
• Exact Mass: 869.40
• IUPAC Name: [3-acetamido-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-methyloxan-4-yl] benzoate
• SMILES: COc1ccc(C(OCCOC2OC(COP(OCCC#N)N(C(C)C)C(C)C)C(C)C(OC(=O)c3ccccc3)C2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C48H60N3O10P/c1-33(2)51(34(3)4)62(58-29-15-28-49)59-32-43-35(5)45(61-46(53)37-16-11-9-12-17-37)44(50-36(6)52)47(60-43)56-30-31-57-48(38-18-13-10-14-19-38,39-20-24-41(54-7)25-21-39)40-22-26-42(55-8)27-23-40/h9-14,16-27,33-35,43-45,47H,15,29-32H2,1-8H3,(H,50,52)
• InChIKey: UHBBITFRYWLVEL-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 147.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.99
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 [3-acetamido-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-methyloxan-4-yl] benzoate?

The IUPAC name of [3-acetamido-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-methyloxan-4-yl] benzoate (CID 164947277) is [3-acetamido-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-methyloxan-4-yl] benzoate.

What is the SMILES notation for [3-acetamido-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-methyloxan-4-yl] benzoate?

The canonical SMILES for [3-acetamido-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-methyloxan-4-yl] benzoate is COc1ccc(C(OCCOC2OC(COP(OCCC#N)N(C(C)C)C(C)C)C(C)C(OC(=O)c3ccccc3)C2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [3-acetamido-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-methyloxan-4-yl] benzoate?

The InChIKey is UHBBITFRYWLVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60N3O10P/c1-33(2)51(34(3)4)62(58-29-15-28-49)59-32-43-35(5)45(61-46(53)37-16-11-9-12-17-37)44(50-36(6)52)47(60-43)56-30-31-57-48(38-18-13-10-14-19-38,39-20-24-41(54-7)25-21-39)40-22-26-42(55-8)27-23-40/h9-14,16-27,33-35,43-45,47H,15,29-32H2,1-8H3,(H,50,52).

What are the key properties of [3-acetamido-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-methyloxan-4-yl] benzoate?

[3-acetamido-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-methyloxan-4-yl] benzoate has a molecular weight of 869.99 g/mol, XLogP of 8.41, 22 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetamido-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-methyloxan-4-yl] benzoate is sourced from PubChem (CID 164947277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).