ethyl 5,7-dimethoxy-1,4-dioxonaphthalene-2-carboxylate

C15H14O6 — CID 102153258

IUPACethyl 5,7-dimethoxy-1,4-dioxonaphthalene-2-carboxylate
SMILESCCOC(=O)C1=CC(=O)c2c(OC)cc(OC)cc2C1=O
InChIInChI=1S/C15H14O6/c1-4-21-15(18)10-7-11(16)13-9(14(10)17)5-8(19-2)6-12(13)20-3/h5-7H,4H2,1-3H3
InChIKeyJSMXLDDTXIIWRL-UHFFFAOYSA-N
MW290.27 g/mol
LogP1.57
Rot. Bonds4

About ethyl 5,7-dimethoxy-1,4-dioxonaphthalene-2-carboxylate

ethyl 5,7-dimethoxy-1,4-dioxonaphthalene-2-carboxylate (PubChem CID 102153258) has the molecular formula C15H14O6 and a molecular weight of 290.27 g/mol. Its IUPAC name is ethyl 5,7-dimethoxy-1,4-dioxonaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5,7-dimethoxy-1,4-dioxonaphthalene-2-carboxylate
PubChem CID102153258
Molecular FormulaC15H14O6
Molecular Weight290.27 g/mol
Exact Mass290.08
IUPAC Nameethyl 5,7-dimethoxy-1,4-dioxonaphthalene-2-carboxylate
SMILESCCOC(=O)C1=CC(=O)c2c(OC)cc(OC)cc2C1=O
InChIInChI=1S/C15H14O6/c1-4-21-15(18)10-7-11(16)13-9(14(10)17)5-8(19-2)6-12(13)20-3/h5-7H,4H2,1-3H3
InChIKeyJSMXLDDTXIIWRL-UHFFFAOYSA-N
XLogP1.57
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-butyl-5,7-dimethoxynaphthalene-1,4-dione
CID 10683720
ethyl 2-fluoro-4,6-dimethoxybenzoate
CID 134644513
diethyl 2,6-dimethyl-4-(2,4,6-trimethoxyphenyl)pyridine-3,5-dicarboxylate
CID 135122096
2,3-diethyl-5,7-dimethoxynaphthalene-1,4-dione
CID 101063620
1,3,8-trimethoxy-6-methylanthracene-9,10-dione
CID 7330510
3-(ethylaminomethyl)-1,6,8-trimethoxyanthracene-9,10-dione
CID 14563125
ethyl 5-(2-fluoro-4,6-dimethoxyphenyl)-2H-triazole-4-carboxylate
CID 169401502
1,6,8-trimethoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
CID 11394165
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
8-hydroxy-1,3-dimethoxyanthracene-9,10-dione
CID 158328422
2-chloro-5-methoxy-7-methylnaphthalene-1,4-dione
CID 13412780
ethyl 3-hydroxy-6,8-dimethoxy-1-methylnaphthalene-2-carboxylate
CID 618553

Frequently Asked Questions

What is the IUPAC name of ethyl 5,7-dimethoxy-1,4-dioxonaphthalene-2-carboxylate?
The IUPAC name of ethyl 5,7-dimethoxy-1,4-dioxonaphthalene-2-carboxylate (CID 102153258) is ethyl 5,7-dimethoxy-1,4-dioxonaphthalene-2-carboxylate.
What is the SMILES notation for ethyl 5,7-dimethoxy-1,4-dioxonaphthalene-2-carboxylate?
The canonical SMILES for ethyl 5,7-dimethoxy-1,4-dioxonaphthalene-2-carboxylate is CCOC(=O)C1=CC(=O)c2c(OC)cc(OC)cc2C1=O.
What is the InChIKey of ethyl 5,7-dimethoxy-1,4-dioxonaphthalene-2-carboxylate?
The InChIKey is JSMXLDDTXIIWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O6/c1-4-21-15(18)10-7-11(16)13-9(14(10)17)5-8(19-2)6-12(13)20-3/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 5,7-dimethoxy-1,4-dioxonaphthalene-2-carboxylate?
ethyl 5,7-dimethoxy-1,4-dioxonaphthalene-2-carboxylate has a molecular weight of 290.27 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,7-dimethoxy-1,4-dioxonaphthalene-2-carboxylate is sourced from PubChem (CID 102153258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).