2-acetyl-5-[3-carboxy-4-[[2-diphenylphosphoryl-3-(methylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenoxy]benzoic acid

C37H28F3N2O8P — CID 21056244

About 2-acetyl-5-[3-carboxy-4-[[2-diphenylphosphoryl-3-(methylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenoxy]benzoic acid

2-acetyl-5-[3-carboxy-4-[[2-diphenylphosphoryl-3-(methylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenoxy]benzoic acid (PubChem CID 21056244) has the molecular formula C37H28F3N2O8P and a molecular weight of 716.61 g/mol. Its IUPAC name is 2-acetyl-5-[3-carboxy-4-[[2-diphenylphosphoryl-3-(methylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-acetyl-5-[3-carboxy-4-[[2-diphenylphosphoryl-3-(methylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenoxy]benzoic acid
• PubChem CID: 21056244
• Molecular Formula: C37H28F3N2O8P
• Molecular Weight: 716.61 g/mol
• Exact Mass: 716.15
• IUPAC Name: 2-acetyl-5-[3-carboxy-4-[[2-diphenylphosphoryl-3-(methylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenoxy]benzoic acid
• SMILES: CNc1cc(C(F)(F)F)cc(NC(=O)c2ccc(Oc3ccc(C(C)=O)c(C(=O)O)c3)cc2C(=O)O)c1P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C37H28F3N2O8P/c1-21(43)27-15-13-23(19-29(27)35(45)46)50-24-14-16-28(30(20-24)36(47)48)34(44)42-32-18-22(37(38,39)40)17-31(41-2)33(32)51(49,25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-20,41H,1-2H3,(H,42,44)(H,45,46)(H,47,48)
• InChIKey: GAUBYLXEKNZIDD-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 159.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.61
LogP ≤ 5	7.03
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 2-acetyl-5-[3-carboxy-4-[[2-diphenylphosphoryl-3-(methylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenoxy]benzoic acid?

The IUPAC name of 2-acetyl-5-[3-carboxy-4-[[2-diphenylphosphoryl-3-(methylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenoxy]benzoic acid (CID 21056244) is 2-acetyl-5-[3-carboxy-4-[[2-diphenylphosphoryl-3-(methylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenoxy]benzoic acid.

What is the SMILES notation for 2-acetyl-5-[3-carboxy-4-[[2-diphenylphosphoryl-3-(methylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenoxy]benzoic acid?

The canonical SMILES for 2-acetyl-5-[3-carboxy-4-[[2-diphenylphosphoryl-3-(methylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenoxy]benzoic acid is CNc1cc(C(F)(F)F)cc(NC(=O)c2ccc(Oc3ccc(C(C)=O)c(C(=O)O)c3)cc2C(=O)O)c1P(=O)(c1ccccc1)c1ccccc1.

What is the InChIKey of 2-acetyl-5-[3-carboxy-4-[[2-diphenylphosphoryl-3-(methylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenoxy]benzoic acid?

The InChIKey is GAUBYLXEKNZIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28F3N2O8P/c1-21(43)27-15-13-23(19-29(27)35(45)46)50-24-14-16-28(30(20-24)36(47)48)34(44)42-32-18-22(37(38,39)40)17-31(41-2)33(32)51(49,25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-20,41H,1-2H3,(H,42,44)(H,45,46)(H,47,48).

What are the key properties of 2-acetyl-5-[3-carboxy-4-[[2-diphenylphosphoryl-3-(methylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenoxy]benzoic acid?

2-acetyl-5-[3-carboxy-4-[[2-diphenylphosphoryl-3-(methylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenoxy]benzoic acid has a molecular weight of 716.61 g/mol, XLogP of 7.03, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-5-[3-carboxy-4-[[2-diphenylphosphoryl-3-(methylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenoxy]benzoic acid is sourced from PubChem (CID 21056244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).