(1,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl 2,2,2-trifluoroacetate

C19H13F3O6 — CID 624473

IUPAC(1,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl 2,2,2-trifluoroacetate
SMILESCOc1cccc2c1C(=O)c1c(ccc(COC(=O)C(F)(F)F)c1OC)C2=O
InChIInChI=1S/C19H13F3O6/c1-26-12-5-3-4-10-13(12)16(24)14-11(15(10)23)7-6-9(17(14)27-2)8-28-18(25)19(20,21)22/h3-7H,8H2,1-2H3
InChIKeyXLKXEBHERALPHB-UHFFFAOYSA-N
MW394.30 g/mol
LogP3.08
Rot. Bonds4

About (1,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl 2,2,2-trifluoroacetate

(1,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl 2,2,2-trifluoroacetate (PubChem CID 624473) has the molecular formula C19H13F3O6 and a molecular weight of 394.30 g/mol. Its IUPAC name is (1,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl 2,2,2-trifluoroacetate
PubChem CID624473
Molecular FormulaC19H13F3O6
Molecular Weight394.30 g/mol
Exact Mass394.07
IUPAC Name(1,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl 2,2,2-trifluoroacetate
SMILESCOc1cccc2c1C(=O)c1c(ccc(COC(=O)C(F)(F)F)c1OC)C2=O
InChIInChI=1S/C19H13F3O6/c1-26-12-5-3-4-10-13(12)16(24)14-11(15(10)23)7-6-9(17(14)27-2)8-28-18(25)19(20,21)22/h3-7H,8H2,1-2H3
InChIKeyXLKXEBHERALPHB-UHFFFAOYSA-N
XLogP3.08
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl 2,2,2-trifluoroacetate?
The IUPAC name of (1,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl 2,2,2-trifluoroacetate (CID 624473) is (1,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for (1,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl 2,2,2-trifluoroacetate?
The canonical SMILES for (1,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl 2,2,2-trifluoroacetate is COc1cccc2c1C(=O)c1c(ccc(COC(=O)C(F)(F)F)c1OC)C2=O.
What is the InChIKey of (1,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl 2,2,2-trifluoroacetate?
The InChIKey is XLKXEBHERALPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3O6/c1-26-12-5-3-4-10-13(12)16(24)14-11(15(10)23)7-6-9(17(14)27-2)8-28-18(25)19(20,21)22/h3-7H,8H2,1-2H3.
What are the key properties of (1,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl 2,2,2-trifluoroacetate?
(1,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl 2,2,2-trifluoroacetate has a molecular weight of 394.30 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 624473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).