N-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-prop-2-ynoxypropoxy]-but-3-enoxyphosphanyl]-N-propan-2-ylpropan-2-amine

C37H48NO6P — CID 166895211

About N-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-prop-2-ynoxypropoxy]-but-3-enoxyphosphanyl]-N-propan-2-ylpropan-2-amine

N-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-prop-2-ynoxypropoxy]-but-3-enoxyphosphanyl]-N-propan-2-ylpropan-2-amine (PubChem CID 166895211) has the molecular formula C37H48NO6P and a molecular weight of 633.77 g/mol. Its IUPAC name is N-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-prop-2-ynoxypropoxy]-but-3-enoxyphosphanyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

• Compound Name: N-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-prop-2-ynoxypropoxy]-but-3-enoxyphosphanyl]-N-propan-2-ylpropan-2-amine
• PubChem CID: 166895211
• Molecular Formula: C37H48NO6P
• Molecular Weight: 633.77 g/mol
• Exact Mass: 633.32
• IUPAC Name: N-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-prop-2-ynoxypropoxy]-but-3-enoxyphosphanyl]-N-propan-2-ylpropan-2-amine
• SMILES: C#CCOC(COP(OCCC=C)N(C(C)C)C(C)C)COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
• InChI: InChI=1S/C37H48NO6P/c1-9-11-26-43-45(38(29(3)4)30(5)6)44-28-36(41-25-10-2)27-42-37(31-15-13-12-14-16-31,32-17-21-34(39-7)22-18-32)33-19-23-35(40-8)24-20-33/h2,9,12-24,29-30,36H,1,11,25-28H2,3-8H3
• InChIKey: ZYYYSQHRFHFSSY-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 58.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.77
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-prop-2-ynoxypropoxy]-but-3-enoxyphosphanyl]-N-propan-2-ylpropan-2-amine?

The IUPAC name of N-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-prop-2-ynoxypropoxy]-but-3-enoxyphosphanyl]-N-propan-2-ylpropan-2-amine (CID 166895211) is N-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-prop-2-ynoxypropoxy]-but-3-enoxyphosphanyl]-N-propan-2-ylpropan-2-amine.

What is the SMILES notation for N-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-prop-2-ynoxypropoxy]-but-3-enoxyphosphanyl]-N-propan-2-ylpropan-2-amine?

The canonical SMILES for N-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-prop-2-ynoxypropoxy]-but-3-enoxyphosphanyl]-N-propan-2-ylpropan-2-amine is C#CCOC(COP(OCCC=C)N(C(C)C)C(C)C)COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.

What is the InChIKey of N-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-prop-2-ynoxypropoxy]-but-3-enoxyphosphanyl]-N-propan-2-ylpropan-2-amine?

The InChIKey is ZYYYSQHRFHFSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48NO6P/c1-9-11-26-43-45(38(29(3)4)30(5)6)44-28-36(41-25-10-2)27-42-37(31-15-13-12-14-16-31,32-17-21-34(39-7)22-18-32)33-19-23-35(40-8)24-20-33/h2,9,12-24,29-30,36H,1,11,25-28H2,3-8H3.

What are the key properties of N-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-prop-2-ynoxypropoxy]-but-3-enoxyphosphanyl]-N-propan-2-ylpropan-2-amine?

N-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-prop-2-ynoxypropoxy]-but-3-enoxyphosphanyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 633.77 g/mol, XLogP of 7.99, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-prop-2-ynoxypropoxy]-but-3-enoxyphosphanyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 166895211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).