[4-[bis(4-methoxyphenyl)-phenylmethoxy]-1,1-bis(4-chlorophenyl)butyl] N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]carbamate

C53H64Cl2N3O7P — CID 59510431

About [4-[bis(4-methoxyphenyl)-phenylmethoxy]-1,1-bis(4-chlorophenyl)butyl] N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]carbamate

[4-[bis(4-methoxyphenyl)-phenylmethoxy]-1,1-bis(4-chlorophenyl)butyl] N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]carbamate (PubChem CID 59510431) has the molecular formula C53H64Cl2N3O7P and a molecular weight of 956.99 g/mol. Its IUPAC name is [4-[bis(4-methoxyphenyl)-phenylmethoxy]-1,1-bis(4-chlorophenyl)butyl] N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]carbamate.

Molecular Properties

• Compound Name: [4-[bis(4-methoxyphenyl)-phenylmethoxy]-1,1-bis(4-chlorophenyl)butyl] N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]carbamate
• PubChem CID: 59510431
• Molecular Formula: C53H64Cl2N3O7P
• Molecular Weight: 956.99 g/mol
• Exact Mass: 955.39
• IUPAC Name: [4-[bis(4-methoxyphenyl)-phenylmethoxy]-1,1-bis(4-chlorophenyl)butyl] N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]carbamate
• SMILES: COc1ccc(C(OCCCC(OC(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C53H64Cl2N3O7P/c1-40(2)58(41(3)4)66(64-39-15-35-56)63-38-13-8-7-12-36-57-51(59)65-52(42-18-26-47(54)27-19-42,43-20-28-48(55)29-21-43)34-14-37-62-53(44-16-10-9-11-17-44,45-22-30-49(60-5)31-23-45)46-24-32-50(61-6)33-25-46/h9-11,16-33,40-41H,7-8,12-15,34,36-39H2,1-6H3,(H,57,59)
• InChIKey: HAKMWXOGWOGZEW-UHFFFAOYSA-N
• XLogP: 13.62
• TPSA: 111.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.99
LogP ≤ 5	13.62
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[bis(4-methoxyphenyl)-phenylmethoxy]-1,1-bis(4-chlorophenyl)butyl] N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]carbamate?

The IUPAC name of [4-[bis(4-methoxyphenyl)-phenylmethoxy]-1,1-bis(4-chlorophenyl)butyl] N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]carbamate (CID 59510431) is [4-[bis(4-methoxyphenyl)-phenylmethoxy]-1,1-bis(4-chlorophenyl)butyl] N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]carbamate.

What is the SMILES notation for [4-[bis(4-methoxyphenyl)-phenylmethoxy]-1,1-bis(4-chlorophenyl)butyl] N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]carbamate?

The canonical SMILES for [4-[bis(4-methoxyphenyl)-phenylmethoxy]-1,1-bis(4-chlorophenyl)butyl] N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]carbamate is COc1ccc(C(OCCCC(OC(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [4-[bis(4-methoxyphenyl)-phenylmethoxy]-1,1-bis(4-chlorophenyl)butyl] N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]carbamate?

The InChIKey is HAKMWXOGWOGZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H64Cl2N3O7P/c1-40(2)58(41(3)4)66(64-39-15-35-56)63-38-13-8-7-12-36-57-51(59)65-52(42-18-26-47(54)27-19-42,43-20-28-48(55)29-21-43)34-14-37-62-53(44-16-10-9-11-17-44,45-22-30-49(60-5)31-23-45)46-24-32-50(61-6)33-25-46/h9-11,16-33,40-41H,7-8,12-15,34,36-39H2,1-6H3,(H,57,59).

What are the key properties of [4-[bis(4-methoxyphenyl)-phenylmethoxy]-1,1-bis(4-chlorophenyl)butyl] N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]carbamate?

[4-[bis(4-methoxyphenyl)-phenylmethoxy]-1,1-bis(4-chlorophenyl)butyl] N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]carbamate has a molecular weight of 956.99 g/mol, XLogP of 13.62, 27 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[bis(4-methoxyphenyl)-phenylmethoxy]-1,1-bis(4-chlorophenyl)butyl] N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]carbamate is sourced from PubChem (CID 59510431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).