3-[[(2R,3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C35H45N2O6P — CID 10189291

About 3-[[(2R,3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 10189291) has the molecular formula C35H45N2O6P and a molecular weight of 620.73 g/mol. Its IUPAC name is 3-[[(2R,3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2R,3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 10189291
• Molecular Formula: C35H45N2O6P
• Molecular Weight: 620.73 g/mol
• Exact Mass: 620.30
• IUPAC Name: 3-[[(2R,3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(O[C@H]2CCO[C@@H]2COP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C35H45N2O6P/c1-26(2)37(27(3)4)44(41-23-10-22-36)42-25-34-33(21-24-40-34)43-35(28-11-8-7-9-12-28,29-13-17-31(38-5)18-14-29)30-15-19-32(39-6)20-16-30/h7-9,11-20,26-27,33-34H,10,21,23-25H2,1-6H3/t33-,34+,44?/m0/s1
• InChIKey: WPNQXLQBMSUHFX-JUWSMZLESA-N
• XLogP: 7.46
• TPSA: 82.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.73
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 3-[[(2R,3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(2R,3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 10189291) is 3-[[(2R,3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

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

The canonical SMILES for 3-[[(2R,3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(O[C@H]2CCO[C@@H]2COP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

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

The InChIKey is WPNQXLQBMSUHFX-JUWSMZLESA-N. The full InChI is InChI=1S/C35H45N2O6P/c1-26(2)37(27(3)4)44(41-23-10-22-36)42-25-34-33(21-24-40-34)43-35(28-11-8-7-9-12-28,29-13-17-31(38-5)18-14-29)30-15-19-32(39-6)20-16-30/h7-9,11-20,26-27,33-34H,10,21,23-25H2,1-6H3/t33-,34+,44?/m0/s1.

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

3-[[(2R,3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 620.73 g/mol, XLogP of 7.46, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 10189291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).