4-[2-[4-carboxy-3-[[3-[2-diphenylphosphoryl-5-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid

C51H37F6N2O9P — CID 21056247

About 4-[2-[4-carboxy-3-[[3-[2-diphenylphosphoryl-5-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid

4-[2-[4-carboxy-3-[[3-[2-diphenylphosphoryl-5-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid (PubChem CID 21056247) has the molecular formula C51H37F6N2O9P and a molecular weight of 966.82 g/mol. Its IUPAC name is 4-[2-[4-carboxy-3-[[3-[2-diphenylphosphoryl-5-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-carboxy-3-[[3-[2-diphenylphosphoryl-5-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
• PubChem CID: 21056247
• Molecular Formula: C51H37F6N2O9P
• Molecular Weight: 966.82 g/mol
• Exact Mass: 966.21
• IUPAC Name: 4-[2-[4-carboxy-3-[[3-[2-diphenylphosphoryl-5-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
• SMILES: CNC(=O)c1cc(C(c2ccc(C(=O)O)c(C(=O)Nc3cccc(Oc4cc(Oc5ccc(C)cc5)ccc4P(=O)(c4ccccc4)c4ccccc4)c3)c2)(C(F)(F)F)C(F)(F)F)ccc1C(=O)O
• InChI: InChI=1S/C51H37F6N2O9P/c1-30-16-20-34(21-17-30)67-36-22-25-44(69(66,37-12-5-3-6-13-37)38-14-7-4-8-15-38)43(29-36)68-35-11-9-10-33(28-35)59-46(61)42-27-32(19-24-40(42)48(64)65)49(50(52,53)54,51(55,56)57)31-18-23-39(47(62)63)41(26-31)45(60)58-2/h3-29H,1-2H3,(H,58,60)(H,59,61)(H,62,63)(H,64,65)
• InChIKey: SECXNEMLMZWZIV-UHFFFAOYSA-N
• XLogP: 10.64
• TPSA: 168.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.82
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-carboxy-3-[[3-[2-diphenylphosphoryl-5-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?

The IUPAC name of 4-[2-[4-carboxy-3-[[3-[2-diphenylphosphoryl-5-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid (CID 21056247) is 4-[2-[4-carboxy-3-[[3-[2-diphenylphosphoryl-5-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid.

What is the SMILES notation for 4-[2-[4-carboxy-3-[[3-[2-diphenylphosphoryl-5-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?

The canonical SMILES for 4-[2-[4-carboxy-3-[[3-[2-diphenylphosphoryl-5-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid is CNC(=O)c1cc(C(c2ccc(C(=O)O)c(C(=O)Nc3cccc(Oc4cc(Oc5ccc(C)cc5)ccc4P(=O)(c4ccccc4)c4ccccc4)c3)c2)(C(F)(F)F)C(F)(F)F)ccc1C(=O)O.

What is the InChIKey of 4-[2-[4-carboxy-3-[[3-[2-diphenylphosphoryl-5-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?

The InChIKey is SECXNEMLMZWZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37F6N2O9P/c1-30-16-20-34(21-17-30)67-36-22-25-44(69(66,37-12-5-3-6-13-37)38-14-7-4-8-15-38)43(29-36)68-35-11-9-10-33(28-35)59-46(61)42-27-32(19-24-40(42)48(64)65)49(50(52,53)54,51(55,56)57)31-18-23-39(47(62)63)41(26-31)45(60)58-2/h3-29H,1-2H3,(H,58,60)(H,59,61)(H,62,63)(H,64,65).

What are the key properties of 4-[2-[4-carboxy-3-[[3-[2-diphenylphosphoryl-5-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?

4-[2-[4-carboxy-3-[[3-[2-diphenylphosphoryl-5-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid has a molecular weight of 966.82 g/mol, XLogP of 10.64, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-carboxy-3-[[3-[2-diphenylphosphoryl-5-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 21056247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).