1-N-methyl-4-N-[4-[4-[[4-(4-methylphenoxy)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]phenyl]benzene-1,4-dicarboxamide

C47H37N2O6P — CID 59140803

About 1-N-methyl-4-N-[4-[4-[[4-(4-methylphenoxy)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]phenyl]benzene-1,4-dicarboxamide

1-N-methyl-4-N-[4-[4-[[4-(4-methylphenoxy)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]phenyl]benzene-1,4-dicarboxamide (PubChem CID 59140803) has the molecular formula C47H37N2O6P and a molecular weight of 756.79 g/mol. Its IUPAC name is 1-N-methyl-4-N-[4-[4-[[4-(4-methylphenoxy)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-methyl-4-N-[4-[4-[[4-(4-methylphenoxy)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]phenyl]benzene-1,4-dicarboxamide
• PubChem CID: 59140803
• Molecular Formula: C47H37N2O6P
• Molecular Weight: 756.79 g/mol
• Exact Mass: 756.24
• IUPAC Name: 1-N-methyl-4-N-[4-[4-[[4-(4-methylphenoxy)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]phenyl]benzene-1,4-dicarboxamide
• SMILES: CNC(=O)c1ccc(C(=O)Nc2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C)cc5)cc4)P4(=O)Oc5ccccc5-c5ccccc54)cc3)cc2)cc1
• InChI: InChI=1S/C47H37N2O6P/c1-31-11-23-37(24-12-31)53-38-25-17-32(18-26-38)45(56(52)44-10-6-4-8-42(44)41-7-3-5-9-43(41)55-56)33-19-27-39(28-20-33)54-40-29-21-36(22-30-40)49-47(51)35-15-13-34(14-16-35)46(50)48-2/h3-30,45H,1-2H3,(H,48,50)(H,49,51)
• InChIKey: GKBQUTQLBZSTGK-UHFFFAOYSA-N
• XLogP: 10.94
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.79
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-4-N-[4-[4-[[4-(4-methylphenoxy)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]phenyl]benzene-1,4-dicarboxamide?

The IUPAC name of 1-N-methyl-4-N-[4-[4-[[4-(4-methylphenoxy)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]phenyl]benzene-1,4-dicarboxamide (CID 59140803) is 1-N-methyl-4-N-[4-[4-[[4-(4-methylphenoxy)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]phenyl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N-methyl-4-N-[4-[4-[[4-(4-methylphenoxy)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]phenyl]benzene-1,4-dicarboxamide?

The canonical SMILES for 1-N-methyl-4-N-[4-[4-[[4-(4-methylphenoxy)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]phenyl]benzene-1,4-dicarboxamide is CNC(=O)c1ccc(C(=O)Nc2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C)cc5)cc4)P4(=O)Oc5ccccc5-c5ccccc54)cc3)cc2)cc1.

What is the InChIKey of 1-N-methyl-4-N-[4-[4-[[4-(4-methylphenoxy)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]phenyl]benzene-1,4-dicarboxamide?

The InChIKey is GKBQUTQLBZSTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37N2O6P/c1-31-11-23-37(24-12-31)53-38-25-17-32(18-26-38)45(56(52)44-10-6-4-8-42(44)41-7-3-5-9-43(41)55-56)33-19-27-39(28-20-33)54-40-29-21-36(22-30-40)49-47(51)35-15-13-34(14-16-35)46(50)48-2/h3-30,45H,1-2H3,(H,48,50)(H,49,51).

What are the key properties of 1-N-methyl-4-N-[4-[4-[[4-(4-methylphenoxy)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]phenyl]benzene-1,4-dicarboxamide?

1-N-methyl-4-N-[4-[4-[[4-(4-methylphenoxy)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]phenyl]benzene-1,4-dicarboxamide has a molecular weight of 756.79 g/mol, XLogP of 10.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-methyl-4-N-[4-[4-[[4-(4-methylphenoxy)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 59140803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).