phenyl 10-methyl-2-phosphorosooxy-1-(2,2,2-trifluoroacetyl)oxy-9H-acridine-9-carboxylate

C23H15F3NO6P — CID 69196250

IUPACphenyl 10-methyl-2-phosphorosooxy-1-(2,2,2-trifluoroacetyl)oxy-9H-acridine-9-carboxylate
SMILESCN1c2ccccc2C(C(=O)Oc2ccccc2)c2c1ccc(OP=O)c2OC(=O)C(F)(F)F
InChIInChI=1S/C23H15F3NO6P/c1-27-15-10-6-5-9-14(15)18(21(28)31-13-7-3-2-4-8-13)19-16(27)11-12-17(33-34-30)20(19)32-22(29)23(24,25)26/h2-12,18H,1H3
InChIKeyZKDQCLXQUNJUNX-UHFFFAOYSA-N
MW489.34 g/mol
LogP5.56
Rot. Bonds5

About phenyl 10-methyl-2-phosphorosooxy-1-(2,2,2-trifluoroacetyl)oxy-9H-acridine-9-carboxylate

phenyl 10-methyl-2-phosphorosooxy-1-(2,2,2-trifluoroacetyl)oxy-9H-acridine-9-carboxylate (PubChem CID 69196250) has the molecular formula C23H15F3NO6P and a molecular weight of 489.34 g/mol. Its IUPAC name is phenyl 10-methyl-2-phosphorosooxy-1-(2,2,2-trifluoroacetyl)oxy-9H-acridine-9-carboxylate.

Molecular Properties

Compound Namephenyl 10-methyl-2-phosphorosooxy-1-(2,2,2-trifluoroacetyl)oxy-9H-acridine-9-carboxylate
PubChem CID69196250
Molecular FormulaC23H15F3NO6P
Molecular Weight489.34 g/mol
Exact Mass489.06
IUPAC Namephenyl 10-methyl-2-phosphorosooxy-1-(2,2,2-trifluoroacetyl)oxy-9H-acridine-9-carboxylate
SMILESCN1c2ccccc2C(C(=O)Oc2ccccc2)c2c1ccc(OP=O)c2OC(=O)C(F)(F)F
InChIInChI=1S/C23H15F3NO6P/c1-27-15-10-6-5-9-14(15)18(21(28)31-13-7-3-2-4-8-13)19-16(27)11-12-17(33-34-30)20(19)32-22(29)23(24,25)26/h2-12,18H,1H3
InChIKeyZKDQCLXQUNJUNX-UHFFFAOYSA-N
XLogP5.56
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.34
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 10-methyl-2-phosphorosooxy-1-(2,2,2-trifluoroacetyl)oxy-9H-acridine-9-carboxylate?
The IUPAC name of phenyl 10-methyl-2-phosphorosooxy-1-(2,2,2-trifluoroacetyl)oxy-9H-acridine-9-carboxylate (CID 69196250) is phenyl 10-methyl-2-phosphorosooxy-1-(2,2,2-trifluoroacetyl)oxy-9H-acridine-9-carboxylate.
What is the SMILES notation for phenyl 10-methyl-2-phosphorosooxy-1-(2,2,2-trifluoroacetyl)oxy-9H-acridine-9-carboxylate?
The canonical SMILES for phenyl 10-methyl-2-phosphorosooxy-1-(2,2,2-trifluoroacetyl)oxy-9H-acridine-9-carboxylate is CN1c2ccccc2C(C(=O)Oc2ccccc2)c2c1ccc(OP=O)c2OC(=O)C(F)(F)F.
What is the InChIKey of phenyl 10-methyl-2-phosphorosooxy-1-(2,2,2-trifluoroacetyl)oxy-9H-acridine-9-carboxylate?
The InChIKey is ZKDQCLXQUNJUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3NO6P/c1-27-15-10-6-5-9-14(15)18(21(28)31-13-7-3-2-4-8-13)19-16(27)11-12-17(33-34-30)20(19)32-22(29)23(24,25)26/h2-12,18H,1H3.
What are the key properties of phenyl 10-methyl-2-phosphorosooxy-1-(2,2,2-trifluoroacetyl)oxy-9H-acridine-9-carboxylate?
phenyl 10-methyl-2-phosphorosooxy-1-(2,2,2-trifluoroacetyl)oxy-9H-acridine-9-carboxylate has a molecular weight of 489.34 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 10-methyl-2-phosphorosooxy-1-(2,2,2-trifluoroacetyl)oxy-9H-acridine-9-carboxylate is sourced from PubChem (CID 69196250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).