(2,6-diacetylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate

C26H20F3NO7S — CID 87964996

IUPAC(2,6-diacetylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate
SMILESCC(=O)c1cccc(C(C)=O)c1OC(=O)C1c2ccccc2N(C)c2cccc(OS(=O)(=O)C(F)(F)F)c21
InChIInChI=1S/C26H20F3NO7S/c1-14(31)16-9-6-10-17(15(2)32)24(16)36-25(33)22-18-8-4-5-11-19(18)30(3)20-12-7-13-21(23(20)22)37-38(34,35)26(27,28)29/h4-13,22H,1-3H3
InChIKeyHGNWHHXTUUMBEE-UHFFFAOYSA-N
MW547.51 g/mol
LogP5.14
Rot. Bonds6

About (2,6-diacetylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate

(2,6-diacetylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate (PubChem CID 87964996) has the molecular formula C26H20F3NO7S and a molecular weight of 547.51 g/mol. Its IUPAC name is (2,6-diacetylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate.

Molecular Properties

Compound Name(2,6-diacetylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate
PubChem CID87964996
Molecular FormulaC26H20F3NO7S
Molecular Weight547.51 g/mol
Exact Mass547.09
IUPAC Name(2,6-diacetylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate
SMILESCC(=O)c1cccc(C(C)=O)c1OC(=O)C1c2ccccc2N(C)c2cccc(OS(=O)(=O)C(F)(F)F)c21
InChIInChI=1S/C26H20F3NO7S/c1-14(31)16-9-6-10-17(15(2)32)24(16)36-25(33)22-18-8-4-5-11-19(18)30(3)20-12-7-13-21(23(20)22)37-38(34,35)26(27,28)29/h4-13,22H,1-3H3
InChIKeyHGNWHHXTUUMBEE-UHFFFAOYSA-N
XLogP5.14
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.51
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(2,6-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate
CID 87965188
phenyl 1-fluoro-10-methyl-9H-acridine-9-carboxylate
CID 174861749
phenyl 10-methyl-2-phosphorosooxy-1-(2,2,2-trifluoroacetyl)oxy-9H-acridine-9-carboxylate
CID 69196250
(2,3,6-trifluorophenyl) 1,4-dimethoxy-10-methyl-9H-acridine-9-carboxylate
CID 67662292
benzyl 1-fluoro-10-methyl-9H-acridine-9-carboxylate
CID 174653249
(4-iodophenyl) 10-methyl-9H-acridine-9-carboxylate
CID 70191269
(2-propanoylphenyl) trifluoromethanesulfonate
CID 11448916
10-methyl-9H-acridine-9-carboxamide
CID 118456170
(3-fluoro-5-hydroxyphenyl) 10-methyl-9H-acridine-9-carboxylate
CID 58817171
(5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-16-yl) trifluoromethanesulfonate
CID 10093085
(2,3-dimethoxyphenyl) trifluoromethanesulfonate
CID 22096593
(3-methoxy-2-phenylphenyl) trifluoromethanesulfonate
CID 145126504

Frequently Asked Questions

What is the IUPAC name of (2,6-diacetylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate?
The IUPAC name of (2,6-diacetylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate (CID 87964996) is (2,6-diacetylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate.
What is the SMILES notation for (2,6-diacetylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate?
The canonical SMILES for (2,6-diacetylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate is CC(=O)c1cccc(C(C)=O)c1OC(=O)C1c2ccccc2N(C)c2cccc(OS(=O)(=O)C(F)(F)F)c21.
What is the InChIKey of (2,6-diacetylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate?
The InChIKey is HGNWHHXTUUMBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO7S/c1-14(31)16-9-6-10-17(15(2)32)24(16)36-25(33)22-18-8-4-5-11-19(18)30(3)20-12-7-13-21(23(20)22)37-38(34,35)26(27,28)29/h4-13,22H,1-3H3.
What are the key properties of (2,6-diacetylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate?
(2,6-diacetylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate has a molecular weight of 547.51 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-diacetylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carboxylate is sourced from PubChem (CID 87964996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).