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

C20H10O9 — CID 118545018

IUPAC(1,3-dioxo-2-benzofuran-5-carbonyl)oxymethyl 1-methylidene-3-oxo-2-benzofuran-5-carboxylate
SMILESC=C1OC(=O)c2cc(C(=O)OCOC(=O)c3ccc4c(c3)C(=O)OC4=O)ccc21
InChIInChI=1S/C20H10O9/c1-9-12-4-2-10(6-14(12)19(24)28-9)16(21)26-8-27-17(22)11-3-5-13-15(7-11)20(25)29-18(13)23/h2-7H,1,8H2
InChIKeyUFPWCBUIDAWODH-UHFFFAOYSA-N
MW394.29 g/mol
LogP2.11
Rot. Bonds4

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

(1,3-dioxo-2-benzofuran-5-carbonyl)oxymethyl 1-methylidene-3-oxo-2-benzofuran-5-carboxylate (PubChem CID 118545018) has the molecular formula C20H10O9 and a molecular weight of 394.29 g/mol. Its IUPAC name is (1,3-dioxo-2-benzofuran-5-carbonyl)oxymethyl 1-methylidene-3-oxo-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Name(1,3-dioxo-2-benzofuran-5-carbonyl)oxymethyl 1-methylidene-3-oxo-2-benzofuran-5-carboxylate
PubChem CID118545018
Molecular FormulaC20H10O9
Molecular Weight394.29 g/mol
Exact Mass394.03
IUPAC Name(1,3-dioxo-2-benzofuran-5-carbonyl)oxymethyl 1-methylidene-3-oxo-2-benzofuran-5-carboxylate
SMILESC=C1OC(=O)c2cc(C(=O)OCOC(=O)c3ccc4c(c3)C(=O)OC4=O)ccc21
InChIInChI=1S/C20H10O9/c1-9-12-4-2-10(6-14(12)19(24)28-9)16(21)26-8-27-17(22)11-3-5-13-15(7-11)20(25)29-18(13)23/h2-7H,1,8H2
InChIKeyUFPWCBUIDAWODH-UHFFFAOYSA-N
XLogP2.11
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
CID 146653316
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl] 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
CID 89404579
5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione
CID 118399224
6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyhexanoic acid
CID 59221267
potassium 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
CID 142056050
2-[(4-ethenylphenyl)methoxy]ethyl 1,3-dioxo-2-benzofuran-5-carboxylate
CID 171439229
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclohexyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 144631712
[(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
[3-acetyloxy-2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 22949761
3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-[(1-methylidene-3-oxo-2-benzofuran-5-carbonyl)amino]benzoic acid
CID 161125101
[4-(4-formylphenoxy)carbonylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 140945683

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-2-benzofuran-5-carbonyl)oxymethyl 1-methylidene-3-oxo-2-benzofuran-5-carboxylate?
The IUPAC name of (1,3-dioxo-2-benzofuran-5-carbonyl)oxymethyl 1-methylidene-3-oxo-2-benzofuran-5-carboxylate (CID 118545018) is (1,3-dioxo-2-benzofuran-5-carbonyl)oxymethyl 1-methylidene-3-oxo-2-benzofuran-5-carboxylate.
What is the SMILES notation for (1,3-dioxo-2-benzofuran-5-carbonyl)oxymethyl 1-methylidene-3-oxo-2-benzofuran-5-carboxylate?
The canonical SMILES for (1,3-dioxo-2-benzofuran-5-carbonyl)oxymethyl 1-methylidene-3-oxo-2-benzofuran-5-carboxylate is C=C1OC(=O)c2cc(C(=O)OCOC(=O)c3ccc4c(c3)C(=O)OC4=O)ccc21.
What is the InChIKey of (1,3-dioxo-2-benzofuran-5-carbonyl)oxymethyl 1-methylidene-3-oxo-2-benzofuran-5-carboxylate?
The InChIKey is UFPWCBUIDAWODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10O9/c1-9-12-4-2-10(6-14(12)19(24)28-9)16(21)26-8-27-17(22)11-3-5-13-15(7-11)20(25)29-18(13)23/h2-7H,1,8H2.
What are the key properties of (1,3-dioxo-2-benzofuran-5-carbonyl)oxymethyl 1-methylidene-3-oxo-2-benzofuran-5-carboxylate?
(1,3-dioxo-2-benzofuran-5-carbonyl)oxymethyl 1-methylidene-3-oxo-2-benzofuran-5-carboxylate has a molecular weight of 394.29 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-2-benzofuran-5-carbonyl)oxymethyl 1-methylidene-3-oxo-2-benzofuran-5-carboxylate is sourced from PubChem (CID 118545018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).