2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 3-methylidene-1-oxo-2-benzofuran-5-carboxylate

C21H12O9 — CID 146653316

IUPAC2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
SMILESC=C1OC(=O)c2ccc(C(=O)OCCOC(=O)c3ccc4c(c3)C(=O)OC4=O)cc21
InChIInChI=1S/C21H12O9/c1-10-15-8-11(2-4-13(15)19(24)29-10)17(22)27-6-7-28-18(23)12-3-5-14-16(9-12)21(26)30-20(14)25/h2-5,8-9H,1,6-7H2
InChIKeyWZLYXHUQONADCK-UHFFFAOYSA-N
MW408.32 g/mol
LogP2.15
Rot. Bonds5

About 2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 3-methylidene-1-oxo-2-benzofuran-5-carboxylate

2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 3-methylidene-1-oxo-2-benzofuran-5-carboxylate (PubChem CID 146653316) has the molecular formula C21H12O9 and a molecular weight of 408.32 g/mol. Its IUPAC name is 2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 3-methylidene-1-oxo-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Name2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
PubChem CID146653316
Molecular FormulaC21H12O9
Molecular Weight408.32 g/mol
Exact Mass408.05
IUPAC Name2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
SMILESC=C1OC(=O)c2ccc(C(=O)OCCOC(=O)c3ccc4c(c3)C(=O)OC4=O)cc21
InChIInChI=1S/C21H12O9/c1-10-15-8-11(2-4-13(15)19(24)29-10)17(22)27-6-7-28-18(23)12-3-5-14-16(9-12)21(26)30-20(14)25/h2-5,8-9H,1,6-7H2
InChIKeyWZLYXHUQONADCK-UHFFFAOYSA-N
XLogP2.15
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1,3-dioxo-2-benzofuran-5-carbonyl)oxymethyl 1-methylidene-3-oxo-2-benzofuran-5-carboxylate
CID 118545018
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl] 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
CID 89404579
2-[(4-ethenylphenyl)methoxy]ethyl 1,3-dioxo-2-benzofuran-5-carboxylate
CID 171439229
6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyhexanoic acid
CID 59221267
2-pyridin-2-ylethyl 1,3-dioxo-2-benzofuran-5-carboxylate
CID 147912935
potassium 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
CID 142056050
5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione
CID 118399224
4-(4-aminophenoxy)aniline;2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxyethyl 2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate;2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate
CID 159542886
[(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-iodoalumanyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 163483270
[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclobutyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 87175126
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclohexyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 144631712
[3-acetyloxy-2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 22949761

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 3-methylidene-1-oxo-2-benzofuran-5-carboxylate?
The IUPAC name of 2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 3-methylidene-1-oxo-2-benzofuran-5-carboxylate (CID 146653316) is 2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 3-methylidene-1-oxo-2-benzofuran-5-carboxylate.
What is the SMILES notation for 2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 3-methylidene-1-oxo-2-benzofuran-5-carboxylate?
The canonical SMILES for 2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 3-methylidene-1-oxo-2-benzofuran-5-carboxylate is C=C1OC(=O)c2ccc(C(=O)OCCOC(=O)c3ccc4c(c3)C(=O)OC4=O)cc21.
What is the InChIKey of 2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 3-methylidene-1-oxo-2-benzofuran-5-carboxylate?
The InChIKey is WZLYXHUQONADCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12O9/c1-10-15-8-11(2-4-13(15)19(24)29-10)17(22)27-6-7-28-18(23)12-3-5-14-16(9-12)21(26)30-20(14)25/h2-5,8-9H,1,6-7H2.
What are the key properties of 2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 3-methylidene-1-oxo-2-benzofuran-5-carboxylate?
2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 3-methylidene-1-oxo-2-benzofuran-5-carboxylate has a molecular weight of 408.32 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 3-methylidene-1-oxo-2-benzofuran-5-carboxylate is sourced from PubChem (CID 146653316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).