3-[2-[[di(propan-2-yl)amino]-(ethyliminomethylphosphanyl)phosphanyl]oxyethoxymethyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one

C26H38N2O5P2 — CID 171590246

About 3-[2-[[di(propan-2-yl)amino]-(ethyliminomethylphosphanyl)phosphanyl]oxyethoxymethyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one

3-[2-[[di(propan-2-yl)amino]-(ethyliminomethylphosphanyl)phosphanyl]oxyethoxymethyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one (PubChem CID 171590246) has the molecular formula C26H38N2O5P2 and a molecular weight of 520.55 g/mol. Its IUPAC name is 3-[2-[[di(propan-2-yl)amino]-(ethyliminomethylphosphanyl)phosphanyl]oxyethoxymethyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one.

Molecular Properties

• Compound Name: 3-[2-[[di(propan-2-yl)amino]-(ethyliminomethylphosphanyl)phosphanyl]oxyethoxymethyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
• PubChem CID: 171590246
• Molecular Formula: C26H38N2O5P2
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.23
• IUPAC Name: 3-[2-[[di(propan-2-yl)amino]-(ethyliminomethylphosphanyl)phosphanyl]oxyethoxymethyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
• SMILES: CC/N=C/PP(OCCOCc1c(C)oc2c(C)c3oc(=O)cc(C)c3cc12)N(C(C)C)C(C)C
• InChI: InChI=1S/C26H38N2O5P2/c1-9-27-15-34-35(28(16(2)3)17(4)5)31-11-10-30-14-23-20(8)32-26-19(7)25-21(13-22(23)26)18(6)12-24(29)33-25/h12-13,15-17,34H,9-11,14H2,1-8H3/b27-15+
• InChIKey: MNUGAILSIOWFKG-JFLMPSFJSA-N
• XLogP: 7.07
• TPSA: 77.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	7.07
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': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[di(propan-2-yl)amino]-(ethyliminomethylphosphanyl)phosphanyl]oxyethoxymethyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one?

The IUPAC name of 3-[2-[[di(propan-2-yl)amino]-(ethyliminomethylphosphanyl)phosphanyl]oxyethoxymethyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one (CID 171590246) is 3-[2-[[di(propan-2-yl)amino]-(ethyliminomethylphosphanyl)phosphanyl]oxyethoxymethyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one.

What is the SMILES notation for 3-[2-[[di(propan-2-yl)amino]-(ethyliminomethylphosphanyl)phosphanyl]oxyethoxymethyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one?

The canonical SMILES for 3-[2-[[di(propan-2-yl)amino]-(ethyliminomethylphosphanyl)phosphanyl]oxyethoxymethyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one is CC/N=C/PP(OCCOCc1c(C)oc2c(C)c3oc(=O)cc(C)c3cc12)N(C(C)C)C(C)C.

What is the InChIKey of 3-[2-[[di(propan-2-yl)amino]-(ethyliminomethylphosphanyl)phosphanyl]oxyethoxymethyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one?

The InChIKey is MNUGAILSIOWFKG-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H38N2O5P2/c1-9-27-15-34-35(28(16(2)3)17(4)5)31-11-10-30-14-23-20(8)32-26-19(7)25-21(13-22(23)26)18(6)12-24(29)33-25/h12-13,15-17,34H,9-11,14H2,1-8H3/b27-15+.

What are the key properties of 3-[2-[[di(propan-2-yl)amino]-(ethyliminomethylphosphanyl)phosphanyl]oxyethoxymethyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one?

3-[2-[[di(propan-2-yl)amino]-(ethyliminomethylphosphanyl)phosphanyl]oxyethoxymethyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one has a molecular weight of 520.55 g/mol, XLogP of 7.07, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[di(propan-2-yl)amino]-(ethyliminomethylphosphanyl)phosphanyl]oxyethoxymethyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one is sourced from PubChem (CID 171590246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).