[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl] 3-methylidene-1-oxo-2-benzofuran-5-carboxylate

C25H12O9 — CID 89404579

IUPAC[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl] 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
SMILESC=C1OC(=O)c2ccc(C(=O)Oc3ccc(OC(=O)c4ccc5c(c4)C(=O)OC5=O)cc3)cc21
InChIInChI=1S/C25H12O9/c1-12-19-10-13(2-8-17(19)23(28)31-12)21(26)32-15-4-6-16(7-5-15)33-22(27)14-3-9-18-20(11-14)25(30)34-24(18)29/h2-11H,1H2
InChIKeyWDJJMEONYIDRTA-UHFFFAOYSA-N
MW456.36 g/mol
LogP3.58
Rot. Bonds4

About [4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl] 3-methylidene-1-oxo-2-benzofuran-5-carboxylate

[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl] 3-methylidene-1-oxo-2-benzofuran-5-carboxylate (PubChem CID 89404579) has the molecular formula C25H12O9 and a molecular weight of 456.36 g/mol. Its IUPAC name is [4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl] 3-methylidene-1-oxo-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Name[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl] 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
PubChem CID89404579
Molecular FormulaC25H12O9
Molecular Weight456.36 g/mol
Exact Mass456.05
IUPAC Name[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl] 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
SMILESC=C1OC(=O)c2ccc(C(=O)Oc3ccc(OC(=O)c4ccc5c(c4)C(=O)OC5=O)cc3)cc21
InChIInChI=1S/C25H12O9/c1-12-19-10-13(2-8-17(19)23(28)31-12)21(26)32-15-4-6-16(7-5-15)33-22(27)14-3-9-18-20(11-14)25(30)34-24(18)29/h2-11H,1H2
InChIKeyWDJJMEONYIDRTA-UHFFFAOYSA-N
XLogP3.58
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-formylphenoxy)carbonylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 140945683
ethane;(4-hydroxyphenyl) 1,3-dioxo-2-benzofuran-5-carboxylate
CID 91132241
2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
CID 146653316
[4-[(1E,4E)-5-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 102479836
[4-[1-(4-hydroxyphenyl)ethyl]phenyl] 1-methylidene-3-oxo-2-benzofuran-5-carboxylate
CID 142022090
(1,3-dioxo-2-benzofuran-5-carbonyl)oxymethyl 1-methylidene-3-oxo-2-benzofuran-5-carboxylate
CID 118545018
CID 174076604
CID 174076604
(1,3-dioxo-2-benzofuran-5-yl) 4-methylbenzoate
CID 54004932
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5,6-tetrafluorophenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 166171269
potassium 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
CID 142056050
[3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 162505278
5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione
CID 118399224

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl] 3-methylidene-1-oxo-2-benzofuran-5-carboxylate?
The IUPAC name of [4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl] 3-methylidene-1-oxo-2-benzofuran-5-carboxylate (CID 89404579) is [4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl] 3-methylidene-1-oxo-2-benzofuran-5-carboxylate.
What is the SMILES notation for [4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl] 3-methylidene-1-oxo-2-benzofuran-5-carboxylate?
The canonical SMILES for [4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl] 3-methylidene-1-oxo-2-benzofuran-5-carboxylate is C=C1OC(=O)c2ccc(C(=O)Oc3ccc(OC(=O)c4ccc5c(c4)C(=O)OC5=O)cc3)cc21.
What is the InChIKey of [4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl] 3-methylidene-1-oxo-2-benzofuran-5-carboxylate?
The InChIKey is WDJJMEONYIDRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12O9/c1-12-19-10-13(2-8-17(19)23(28)31-12)21(26)32-15-4-6-16(7-5-15)33-22(27)14-3-9-18-20(11-14)25(30)34-24(18)29/h2-11H,1H2.
What are the key properties of [4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl] 3-methylidene-1-oxo-2-benzofuran-5-carboxylate?
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl] 3-methylidene-1-oxo-2-benzofuran-5-carboxylate has a molecular weight of 456.36 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl] 3-methylidene-1-oxo-2-benzofuran-5-carboxylate is sourced from PubChem (CID 89404579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).