3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-nitrophenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C38H44N3O7P — CID 67087915

About 3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-nitrophenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-nitrophenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 67087915) has the molecular formula C38H44N3O7P and a molecular weight of 685.76 g/mol. Its IUPAC name is 3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-nitrophenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-nitrophenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 67087915
• Molecular Formula: C38H44N3O7P
• Molecular Weight: 685.76 g/mol
• Exact Mass: 685.29
• IUPAC Name: 3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-nitrophenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(OCc2ccc(COP(OCCC#N)N(C(C)C)C(C)C)cc2[N+](=O)[O-])(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C38H44N3O7P/c1-28(2)40(29(3)4)49(47-24-10-23-39)48-26-30-13-14-31(37(25-30)41(42)43)27-46-38(32-11-8-7-9-12-32,33-15-19-35(44-5)20-16-33)34-17-21-36(45-6)22-18-34/h7-9,11-22,25,28-29H,10,24,26-27H2,1-6H3
• InChIKey: XDAOYORKJLRUMU-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 116.32 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.76
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-nitrophenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-nitrophenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 67087915) is 3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-nitrophenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-nitrophenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-nitrophenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OCc2ccc(COP(OCCC#N)N(C(C)C)C(C)C)cc2[N+](=O)[O-])(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-nitrophenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is XDAOYORKJLRUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N3O7P/c1-28(2)40(29(3)4)49(47-24-10-23-39)48-26-30-13-14-31(37(25-30)41(42)43)27-46-38(32-11-8-7-9-12-32,33-15-19-35(44-5)20-16-33)34-17-21-36(45-6)22-18-34/h7-9,11-22,25,28-29H,10,24,26-27H2,1-6H3.

What are the key properties of 3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-nitrophenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-nitrophenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 685.76 g/mol, XLogP of 8.91, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-nitrophenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 67087915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).