[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclobutyl] 1,3-dioxo-2-benzofuran-5-carboxylate

C22H12O10 — CID 87175126

IUPAC[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclobutyl] 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESO=C(OC1CCC1OC(=O)c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C22H12O10/c23-17(9-1-3-11-13(7-9)21(27)31-19(11)25)29-15-5-6-16(15)30-18(24)10-2-4-12-14(8-10)22(28)32-20(12)26/h1-4,7-8,15-16H,5-6H2
InChIKeyNVQYHOZFQFNUSU-UHFFFAOYSA-N
MW436.33 g/mol
LogP1.85
Rot. Bonds4

About [2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclobutyl] 1,3-dioxo-2-benzofuran-5-carboxylate

[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclobutyl] 1,3-dioxo-2-benzofuran-5-carboxylate (PubChem CID 87175126) has the molecular formula C22H12O10 and a molecular weight of 436.33 g/mol. Its IUPAC name is [2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclobutyl] 1,3-dioxo-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Name[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclobutyl] 1,3-dioxo-2-benzofuran-5-carboxylate
PubChem CID87175126
Molecular FormulaC22H12O10
Molecular Weight436.33 g/mol
Exact Mass436.04
IUPAC Name[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclobutyl] 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESO=C(OC1CCC1OC(=O)c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C22H12O10/c23-17(9-1-3-11-13(7-9)21(27)31-19(11)25)29-15-5-6-16(15)30-18(24)10-2-4-12-14(8-10)22(28)32-20(12)26/h1-4,7-8,15-16H,5-6H2
InChIKeyNVQYHOZFQFNUSU-UHFFFAOYSA-N
XLogP1.85
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclobutyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The IUPAC name of [2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclobutyl] 1,3-dioxo-2-benzofuran-5-carboxylate (CID 87175126) is [2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclobutyl] 1,3-dioxo-2-benzofuran-5-carboxylate.
What is the SMILES notation for [2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclobutyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The canonical SMILES for [2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclobutyl] 1,3-dioxo-2-benzofuran-5-carboxylate is O=C(OC1CCC1OC(=O)c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of [2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclobutyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The InChIKey is NVQYHOZFQFNUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12O10/c23-17(9-1-3-11-13(7-9)21(27)31-19(11)25)29-15-5-6-16(15)30-18(24)10-2-4-12-14(8-10)22(28)32-20(12)26/h1-4,7-8,15-16H,5-6H2.
What are the key properties of [2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclobutyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclobutyl] 1,3-dioxo-2-benzofuran-5-carboxylate has a molecular weight of 436.33 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclobutyl] 1,3-dioxo-2-benzofuran-5-carboxylate is sourced from PubChem (CID 87175126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).