[8-acetyloxy-9,10-dioxo-6-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]anthracen-1-yl] acetate

C25H15F3N2O7 — CID 134153566

IUPAC[8-acetyloxy-9,10-dioxo-6-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]anthracen-1-yl] acetate
SMILESCC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)Nc3ccc(C(F)(F)F)cn3)cc1C2=O
InChIInChI=1S/C25H15F3N2O7/c1-11(31)36-17-5-3-4-15-20(17)23(34)21-16(22(15)33)8-13(9-18(21)37-12(2)32)24(35)30-19-7-6-14(10-29-19)25(26,27)28/h3-10H,1-2H3,(H,29,30,35)
InChIKeyQBXLJGYNCCTRAB-UHFFFAOYSA-N
MW512.40 g/mol
LogP3.98
Rot. Bonds4

About [8-acetyloxy-9,10-dioxo-6-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]anthracen-1-yl] acetate

[8-acetyloxy-9,10-dioxo-6-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]anthracen-1-yl] acetate (PubChem CID 134153566) has the molecular formula C25H15F3N2O7 and a molecular weight of 512.40 g/mol. Its IUPAC name is [8-acetyloxy-9,10-dioxo-6-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]anthracen-1-yl] acetate.

Molecular Properties

Compound Name[8-acetyloxy-9,10-dioxo-6-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]anthracen-1-yl] acetate
PubChem CID134153566
Molecular FormulaC25H15F3N2O7
Molecular Weight512.40 g/mol
Exact Mass512.08
IUPAC Name[8-acetyloxy-9,10-dioxo-6-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]anthracen-1-yl] acetate
SMILESCC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)Nc3ccc(C(F)(F)F)cn3)cc1C2=O
InChIInChI=1S/C25H15F3N2O7/c1-11(31)36-17-5-3-4-15-20(17)23(34)21-16(22(15)33)8-13(9-18(21)37-12(2)32)24(35)30-19-7-6-14(10-29-19)25(26,27)28/h3-10H,1-2H3,(H,29,30,35)
InChIKeyQBXLJGYNCCTRAB-UHFFFAOYSA-N
XLogP3.98
TPSA128.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.40
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [8-acetyloxy-9,10-dioxo-6-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]anthracen-1-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclohexyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate
CID 177224214
4-(3-methoxy-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
CID 59672591
4-(4,4-dimethylpent-2-en-2-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
CID 72568758
1-(3-methoxyphenyl)-3-[5-(trifluoromethyl)-2-pyridinyl]urea
CID 2814321
2-(trifluoromethyl)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]benzamide
CID 87570856
N-(5-methyl-2-pyridinyl)-3,5-bis(trifluoromethyl)benzamide
CID 43016681
[4-(formamidomethyl)phenyl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate
CID 177224196
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl] acetate
CID 3365466
3-fluoro-N-[5-[4-(trifluoromethyl)anilino]-2-pyridinyl]benzamide
CID 113034913
5-amino-1-(2-fluoro-6-methoxyphenyl)-3-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 122640471
[2-methoxy-4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate
CID 17362444
5-amino-N-[5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide
CID 24896989

Frequently Asked Questions

What is the IUPAC name of [8-acetyloxy-9,10-dioxo-6-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]anthracen-1-yl] acetate?
The IUPAC name of [8-acetyloxy-9,10-dioxo-6-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]anthracen-1-yl] acetate (CID 134153566) is [8-acetyloxy-9,10-dioxo-6-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]anthracen-1-yl] acetate.
What is the SMILES notation for [8-acetyloxy-9,10-dioxo-6-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]anthracen-1-yl] acetate?
The canonical SMILES for [8-acetyloxy-9,10-dioxo-6-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]anthracen-1-yl] acetate is CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)Nc3ccc(C(F)(F)F)cn3)cc1C2=O.
What is the InChIKey of [8-acetyloxy-9,10-dioxo-6-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]anthracen-1-yl] acetate?
The InChIKey is QBXLJGYNCCTRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F3N2O7/c1-11(31)36-17-5-3-4-15-20(17)23(34)21-16(22(15)33)8-13(9-18(21)37-12(2)32)24(35)30-19-7-6-14(10-29-19)25(26,27)28/h3-10H,1-2H3,(H,29,30,35).
What are the key properties of [8-acetyloxy-9,10-dioxo-6-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]anthracen-1-yl] acetate?
[8-acetyloxy-9,10-dioxo-6-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]anthracen-1-yl] acetate has a molecular weight of 512.40 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-acetyloxy-9,10-dioxo-6-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]anthracen-1-yl] acetate is sourced from PubChem (CID 134153566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).