3-[1-[5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-nitrophenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C40H48N3O8P — CID 172625442

About 3-[1-[5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-nitrophenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[1-[5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-nitrophenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 172625442) has the molecular formula C40H48N3O8P and a molecular weight of 729.81 g/mol. Its IUPAC name is 3-[1-[5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-nitrophenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[1-[5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-nitrophenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 172625442
• Molecular Formula: C40H48N3O8P
• Molecular Weight: 729.81 g/mol
• Exact Mass: 729.32
• IUPAC Name: 3-[1-[5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-nitrophenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(OCCOc2ccc([N+](=O)[O-])c(C(C)OP(OCCC#N)N(C(C)C)C(C)C)c2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C40H48N3O8P/c1-29(2)42(30(3)4)52(50-25-11-24-41)51-31(5)38-28-37(22-23-39(38)43(44)45)48-26-27-49-40(32-12-9-8-10-13-32,33-14-18-35(46-6)19-15-33)34-16-20-36(47-7)21-17-34/h8-10,12-23,28-31H,11,25-27H2,1-7H3
• InChIKey: XPXDVVWAPHZWMJ-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 125.55 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.81
LogP ≤ 5	9.35
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': '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-[1-[5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-nitrophenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[1-[5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-nitrophenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 172625442) is 3-[1-[5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-nitrophenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[1-[5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-nitrophenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[1-[5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-nitrophenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OCCOc2ccc([N+](=O)[O-])c(C(C)OP(OCCC#N)N(C(C)C)C(C)C)c2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[1-[5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-nitrophenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is XPXDVVWAPHZWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N3O8P/c1-29(2)42(30(3)4)52(50-25-11-24-41)51-31(5)38-28-37(22-23-39(38)43(44)45)48-26-27-49-40(32-12-9-8-10-13-32,33-14-18-35(46-6)19-15-33)34-16-20-36(47-7)21-17-34/h8-10,12-23,28-31H,11,25-27H2,1-7H3.

What are the key properties of 3-[1-[5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-nitrophenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[1-[5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-nitrophenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 729.81 g/mol, XLogP of 9.35, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-nitrophenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 172625442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).