[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-ethyl-4-methyloxan-3-yl] benzoate

C47H59N2O9P — CID 165073699

About [2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-ethyl-4-methyloxan-3-yl] benzoate

[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-ethyl-4-methyloxan-3-yl] benzoate (PubChem CID 165073699) has the molecular formula C47H59N2O9P and a molecular weight of 826.97 g/mol. Its IUPAC name is [2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-ethyl-4-methyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-ethyl-4-methyloxan-3-yl] benzoate
• PubChem CID: 165073699
• Molecular Formula: C47H59N2O9P
• Molecular Weight: 826.97 g/mol
• Exact Mass: 826.40
• IUPAC Name: [2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-ethyl-4-methyloxan-3-yl] benzoate
• SMILES: [C-]#[N+]CCOP(OC1C(CC)OC(OCCOC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(OC(=O)c2ccccc2)C1C)N(C(C)C)C(C)C
• InChI: InChI=1S/C47H59N2O9P/c1-10-42-43(58-59(55-30-29-48-7)49(33(2)3)34(4)5)35(6)44(57-45(50)36-17-13-11-14-18-36)46(56-42)53-31-32-54-47(37-19-15-12-16-20-37,38-21-25-40(51-8)26-22-38)39-23-27-41(52-9)28-24-39/h11-28,33-35,42-44,46H,10,29-32H2,1-6,8-9H3
• InChIKey: MFKVVZOGSQZNDZ-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 98.51 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.97
LogP ≤ 5	9.69
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': 'Carbo_cation/anion', '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 [2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-ethyl-4-methyloxan-3-yl] benzoate?

The IUPAC name of [2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-ethyl-4-methyloxan-3-yl] benzoate (CID 165073699) is [2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-ethyl-4-methyloxan-3-yl] benzoate.

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

The canonical SMILES for [2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-ethyl-4-methyloxan-3-yl] benzoate is [C-]#[N+]CCOP(OC1C(CC)OC(OCCOC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(OC(=O)c2ccccc2)C1C)N(C(C)C)C(C)C.

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

The InChIKey is MFKVVZOGSQZNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59N2O9P/c1-10-42-43(58-59(55-30-29-48-7)49(33(2)3)34(4)5)35(6)44(57-45(50)36-17-13-11-14-18-36)46(56-42)53-31-32-54-47(37-19-15-12-16-20-37,38-21-25-40(51-8)26-22-38)39-23-27-41(52-9)28-24-39/h11-28,33-35,42-44,46H,10,29-32H2,1-6,8-9H3.

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

[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-ethyl-4-methyloxan-3-yl] benzoate has a molecular weight of 826.97 g/mol, XLogP of 9.69, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-ethyl-4-methyloxan-3-yl] benzoate is sourced from PubChem (CID 165073699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).