N-[6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]-4,5-dimethyloxan-3-yl]acetamide

C45H64N3O8P — CID 165002158

About N-[6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]-4,5-dimethyloxan-3-yl]acetamide

N-[6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]-4,5-dimethyloxan-3-yl]acetamide (PubChem CID 165002158) has the molecular formula C45H64N3O8P and a molecular weight of 805.99 g/mol. Its IUPAC name is N-[6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]-4,5-dimethyloxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]-4,5-dimethyloxan-3-yl]acetamide
• PubChem CID: 165002158
• Molecular Formula: C45H64N3O8P
• Molecular Weight: 805.99 g/mol
• Exact Mass: 805.44
• IUPAC Name: N-[6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]-4,5-dimethyloxan-3-yl]acetamide
• SMILES: [C-]#[N+]CCOP(OCCCCCOC1OC(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(C)C(C)C1NC(C)=O)N(C(C)C)C(C)C
• InChI: InChI=1S/C45H64N3O8P/c1-32(2)48(33(3)4)57(55-30-27-46-8)54-29-16-12-15-28-52-44-43(47-36(7)49)35(6)34(5)42(56-44)31-53-45(37-17-13-11-14-18-37,38-19-23-40(50-9)24-20-38)39-21-25-41(51-10)26-22-39/h11,13-14,17-26,32-35,42-44H,12,15-16,27-31H2,1-7,9-10H3,(H,47,49)
• InChIKey: ZOWUYKKEEMOYDF-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 101.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.99
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 N-[6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]-4,5-dimethyloxan-3-yl]acetamide?

The IUPAC name of N-[6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]-4,5-dimethyloxan-3-yl]acetamide (CID 165002158) is N-[6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]-4,5-dimethyloxan-3-yl]acetamide.

What is the SMILES notation for N-[6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]-4,5-dimethyloxan-3-yl]acetamide?

The canonical SMILES for N-[6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]-4,5-dimethyloxan-3-yl]acetamide is [C-]#[N+]CCOP(OCCCCCOC1OC(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(C)C(C)C1NC(C)=O)N(C(C)C)C(C)C.

What is the InChIKey of N-[6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]-4,5-dimethyloxan-3-yl]acetamide?

The InChIKey is ZOWUYKKEEMOYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H64N3O8P/c1-32(2)48(33(3)4)57(55-30-27-46-8)54-29-16-12-15-28-52-44-43(47-36(7)49)35(6)34(5)42(56-44)31-53-45(37-17-13-11-14-18-37,38-19-23-40(50-9)24-20-38)39-21-25-41(51-10)26-22-39/h11,13-14,17-26,32-35,42-44H,12,15-16,27-31H2,1-7,9-10H3,(H,47,49).

What are the key properties of N-[6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]-4,5-dimethyloxan-3-yl]acetamide?

N-[6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]-4,5-dimethyloxan-3-yl]acetamide has a molecular weight of 805.99 g/mol, XLogP of 9.00, 23 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]-4,5-dimethyloxan-3-yl]acetamide is sourced from PubChem (CID 165002158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).