[3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate

C25H12O9 — CID 162505278

IUPAC[3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESO=C(Cc1cccc(OC(=O)c2ccc3c(c2)C(=O)OC3=O)c1)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C25H12O9/c26-20(13-4-6-16-18(10-13)24(30)33-22(16)28)9-12-2-1-3-15(8-12)32-21(27)14-5-7-17-19(11-14)25(31)34-23(17)29/h1-8,10-11H,9H2
InChIKeyVHKXPFRYHRSJOQ-UHFFFAOYSA-N
MW456.36 g/mol
LogP2.95
Rot. Bonds5

About [3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate

[3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate (PubChem CID 162505278) has the molecular formula C25H12O9 and a molecular weight of 456.36 g/mol. Its IUPAC name is [3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Name[3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
PubChem CID162505278
Molecular FormulaC25H12O9
Molecular Weight456.36 g/mol
Exact Mass456.05
IUPAC Name[3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESO=C(Cc1cccc(OC(=O)c2ccc3c(c2)C(=O)OC3=O)c1)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C25H12O9/c26-20(13-4-6-16-18(10-13)24(30)33-22(16)28)9-12-2-1-3-15(8-12)32-21(27)14-5-7-17-19(11-14)25(31)34-23(17)29/h1-8,10-11H,9H2
InChIKeyVHKXPFRYHRSJOQ-UHFFFAOYSA-N
XLogP2.95
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 52.95
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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Frequently Asked Questions

What is the IUPAC name of [3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The IUPAC name of [3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate (CID 162505278) is [3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate.
What is the SMILES notation for [3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The canonical SMILES for [3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate is O=C(Cc1cccc(OC(=O)c2ccc3c(c2)C(=O)OC3=O)c1)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of [3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The InChIKey is VHKXPFRYHRSJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12O9/c26-20(13-4-6-16-18(10-13)24(30)33-22(16)28)9-12-2-1-3-15(8-12)32-21(27)14-5-7-17-19(11-14)25(31)34-23(17)29/h1-8,10-11H,9H2.
What are the key properties of [3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
[3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate has a molecular weight of 456.36 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate is sourced from PubChem (CID 162505278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).