[1-[3,4-bis[[4-(methylamino)phenyl]methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[[4-(methylamino)phenyl]methyl] phosphate

C38H45N4O9P — CID 78056547

About [1-[3,4-bis[[4-(methylamino)phenyl]methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[[4-(methylamino)phenyl]methyl] phosphate

[1-[3,4-bis[[4-(methylamino)phenyl]methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[[4-(methylamino)phenyl]methyl] phosphate (PubChem CID 78056547) has the molecular formula C38H45N4O9P and a molecular weight of 732.77 g/mol. Its IUPAC name is [1-[3,4-bis[[4-(methylamino)phenyl]methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[[4-(methylamino)phenyl]methyl] phosphate.

Molecular Properties

• Compound Name: [1-[3,4-bis[[4-(methylamino)phenyl]methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[[4-(methylamino)phenyl]methyl] phosphate
• PubChem CID: 78056547
• Molecular Formula: C38H45N4O9P
• Molecular Weight: 732.77 g/mol
• Exact Mass: 732.29
• IUPAC Name: [1-[3,4-bis[[4-(methylamino)phenyl]methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[[4-(methylamino)phenyl]methyl] phosphate
• SMILES: CNc1ccc(COC2=C(OCc3ccc(NC)cc3)C(C(CO)OP(=O)(OCc3ccc(NC)cc3)OCc3ccc(NC)cc3)OC2=O)cc1
• InChI: InChI=1S/C38H45N4O9P/c1-39-30-13-5-26(6-14-30)22-46-36-35(50-38(44)37(36)47-23-27-7-15-31(40-2)16-8-27)34(21-43)51-52(45,48-24-28-9-17-32(41-3)18-10-28)49-25-29-11-19-33(42-4)20-12-29/h5-20,34-35,39-43H,21-25H2,1-4H3
• InChIKey: VBRCSPIDUFMMKP-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 157.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.77
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3,4-bis[[4-(methylamino)phenyl]methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[[4-(methylamino)phenyl]methyl] phosphate?

The IUPAC name of [1-[3,4-bis[[4-(methylamino)phenyl]methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[[4-(methylamino)phenyl]methyl] phosphate (CID 78056547) is [1-[3,4-bis[[4-(methylamino)phenyl]methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[[4-(methylamino)phenyl]methyl] phosphate.

What is the SMILES notation for [1-[3,4-bis[[4-(methylamino)phenyl]methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[[4-(methylamino)phenyl]methyl] phosphate?

The canonical SMILES for [1-[3,4-bis[[4-(methylamino)phenyl]methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[[4-(methylamino)phenyl]methyl] phosphate is CNc1ccc(COC2=C(OCc3ccc(NC)cc3)C(C(CO)OP(=O)(OCc3ccc(NC)cc3)OCc3ccc(NC)cc3)OC2=O)cc1.

What is the InChIKey of [1-[3,4-bis[[4-(methylamino)phenyl]methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[[4-(methylamino)phenyl]methyl] phosphate?

The InChIKey is VBRCSPIDUFMMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N4O9P/c1-39-30-13-5-26(6-14-30)22-46-36-35(50-38(44)37(36)47-23-27-7-15-31(40-2)16-8-27)34(21-43)51-52(45,48-24-28-9-17-32(41-3)18-10-28)49-25-29-11-19-33(42-4)20-12-29/h5-20,34-35,39-43H,21-25H2,1-4H3.

What are the key properties of [1-[3,4-bis[[4-(methylamino)phenyl]methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[[4-(methylamino)phenyl]methyl] phosphate?

[1-[3,4-bis[[4-(methylamino)phenyl]methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[[4-(methylamino)phenyl]methyl] phosphate has a molecular weight of 732.77 g/mol, XLogP of 6.64, 20 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3,4-bis[[4-(methylamino)phenyl]methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[[4-(methylamino)phenyl]methyl] phosphate is sourced from PubChem (CID 78056547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).