3-[[3-[cyclohexa-1,5-dien-1-yl-bis(4-methoxyphenyl)methoxy]-2-prop-2-ynoxypropoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C36H47N2O6P — CID 163785057

About 3-[[3-[cyclohexa-1,5-dien-1-yl-bis(4-methoxyphenyl)methoxy]-2-prop-2-ynoxypropoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[3-[cyclohexa-1,5-dien-1-yl-bis(4-methoxyphenyl)methoxy]-2-prop-2-ynoxypropoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 163785057) has the molecular formula C36H47N2O6P and a molecular weight of 634.75 g/mol. Its IUPAC name is 3-[[3-[cyclohexa-1,5-dien-1-yl-bis(4-methoxyphenyl)methoxy]-2-prop-2-ynoxypropoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[3-[cyclohexa-1,5-dien-1-yl-bis(4-methoxyphenyl)methoxy]-2-prop-2-ynoxypropoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 163785057
• Molecular Formula: C36H47N2O6P
• Molecular Weight: 634.75 g/mol
• Exact Mass: 634.32
• IUPAC Name: 3-[[3-[cyclohexa-1,5-dien-1-yl-bis(4-methoxyphenyl)methoxy]-2-prop-2-ynoxypropoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: C#CCOC(COP(OCCC#N)N(C(C)C)C(C)C)COC(C1=CCCC=C1)(c1ccc(OC)cc1)c1ccc(OC)cc1
• InChI: InChI=1S/C36H47N2O6P/c1-8-24-41-35(27-44-45(43-25-12-23-37)38(28(2)3)29(4)5)26-42-36(30-13-10-9-11-14-30,31-15-19-33(39-6)20-16-31)32-17-21-34(40-7)22-18-32/h1,10,13-22,28-29,35H,9,11-12,24-27H2,2-7H3
• InChIKey: MRVACSMOXWWIFM-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 82.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.75
LogP ≤ 5	7.55
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[cyclohexa-1,5-dien-1-yl-bis(4-methoxyphenyl)methoxy]-2-prop-2-ynoxypropoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[3-[cyclohexa-1,5-dien-1-yl-bis(4-methoxyphenyl)methoxy]-2-prop-2-ynoxypropoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 163785057) is 3-[[3-[cyclohexa-1,5-dien-1-yl-bis(4-methoxyphenyl)methoxy]-2-prop-2-ynoxypropoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[3-[cyclohexa-1,5-dien-1-yl-bis(4-methoxyphenyl)methoxy]-2-prop-2-ynoxypropoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[3-[cyclohexa-1,5-dien-1-yl-bis(4-methoxyphenyl)methoxy]-2-prop-2-ynoxypropoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is C#CCOC(COP(OCCC#N)N(C(C)C)C(C)C)COC(C1=CCCC=C1)(c1ccc(OC)cc1)c1ccc(OC)cc1.

What is the InChIKey of 3-[[3-[cyclohexa-1,5-dien-1-yl-bis(4-methoxyphenyl)methoxy]-2-prop-2-ynoxypropoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is MRVACSMOXWWIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N2O6P/c1-8-24-41-35(27-44-45(43-25-12-23-37)38(28(2)3)29(4)5)26-42-36(30-13-10-9-11-14-30,31-15-19-33(39-6)20-16-31)32-17-21-34(40-7)22-18-32/h1,10,13-22,28-29,35H,9,11-12,24-27H2,2-7H3.

What are the key properties of 3-[[3-[cyclohexa-1,5-dien-1-yl-bis(4-methoxyphenyl)methoxy]-2-prop-2-ynoxypropoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[3-[cyclohexa-1,5-dien-1-yl-bis(4-methoxyphenyl)methoxy]-2-prop-2-ynoxypropoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 634.75 g/mol, XLogP of 7.55, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[cyclohexa-1,5-dien-1-yl-bis(4-methoxyphenyl)methoxy]-2-prop-2-ynoxypropoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 163785057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).