ethyl 3,5-dimethyl-4,9-dioxobenzo[f][1]benzofuran-2-carboxylate

C17H14O5 — CID 102066919

IUPACethyl 3,5-dimethyl-4,9-dioxobenzo[f][1]benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2c(c1C)C(=O)c1c(C)cccc1C2=O
InChIInChI=1S/C17H14O5/c1-4-21-17(20)15-9(3)12-14(19)11-8(2)6-5-7-10(11)13(18)16(12)22-15/h5-7H,4H2,1-3H3
InChIKeyWEXCYRVYLIOBJT-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.85
Rot. Bonds2

About ethyl 3,5-dimethyl-4,9-dioxobenzo[f][1]benzofuran-2-carboxylate

ethyl 3,5-dimethyl-4,9-dioxobenzo[f][1]benzofuran-2-carboxylate (PubChem CID 102066919) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4,9-dioxobenzo[f][1]benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4,9-dioxobenzo[f][1]benzofuran-2-carboxylate
PubChem CID102066919
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Nameethyl 3,5-dimethyl-4,9-dioxobenzo[f][1]benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2c(c1C)C(=O)c1c(C)cccc1C2=O
InChIInChI=1S/C17H14O5/c1-4-21-17(20)15-9(3)12-14(19)11-8(2)6-5-7-10(11)13(18)16(12)22-15/h5-7H,4H2,1-3H3
InChIKeyWEXCYRVYLIOBJT-UHFFFAOYSA-N
XLogP2.85
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,9-dioxo-2-phenylbenzo[f][1]benzofuran-3-carboxylate
CID 822829
ethyl 2-(2-methylphenyl)-4-oxochromene-3-carboxylate
CID 154714903
ethyl 2,6-dimethylbenzoate
CID 520807
ethyl 2-(2-bromo-3-methylphenyl)-4-methyl-1,3-oxazole-5-carboxylate
CID 107984229
diethyl 6-oxopyran-2,3-dicarboxylate
CID 102229708
1-hydroxy-5-methylanthracene-9,10-dione
CID 10490094
anthracene-9,10-dione;1-methylanthracene-9,10-dione
CID 158636797
5-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbaldehyde
CID 86149483
ethyl 3-methyl-4-(3-methyl-1,2-oxazol-5-yl)-1-benzofuran-2-carboxylate
CID 68714707
ethyl 2-methyl-4,9-dioxofuro[3,2-g]quinoline-3-carboxylate
CID 14895315
ethyl 3-amino-5-(2,3-dimethylphenyl)-4-methylthiophene-2-carboxylate
CID 63398527
ethyl 5-amino-2-(2-methylphenyl)-1,3-oxazole-4-carboxylate
CID 66008471

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4,9-dioxobenzo[f][1]benzofuran-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4,9-dioxobenzo[f][1]benzofuran-2-carboxylate (CID 102066919) is ethyl 3,5-dimethyl-4,9-dioxobenzo[f][1]benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4,9-dioxobenzo[f][1]benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4,9-dioxobenzo[f][1]benzofuran-2-carboxylate is CCOC(=O)c1oc2c(c1C)C(=O)c1c(C)cccc1C2=O.
What is the InChIKey of ethyl 3,5-dimethyl-4,9-dioxobenzo[f][1]benzofuran-2-carboxylate?
The InChIKey is WEXCYRVYLIOBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c1-4-21-17(20)15-9(3)12-14(19)11-8(2)6-5-7-10(11)13(18)16(12)22-15/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 3,5-dimethyl-4,9-dioxobenzo[f][1]benzofuran-2-carboxylate?
ethyl 3,5-dimethyl-4,9-dioxobenzo[f][1]benzofuran-2-carboxylate has a molecular weight of 298.29 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4,9-dioxobenzo[f][1]benzofuran-2-carboxylate is sourced from PubChem (CID 102066919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).