3-(1-benzofuran-2-yl)-3-methyloxolane-2,5-dione

C13H10O4 — CID 43134886

IUPAC3-(1-benzofuran-2-yl)-3-methyloxolane-2,5-dione
SMILESCC1(c2cc3ccccc3o2)CC(=O)OC1=O
InChIInChI=1S/C13H10O4/c1-13(7-11(14)17-12(13)15)10-6-8-4-2-3-5-9(8)16-10/h2-6H,7H2,1H3
InChIKeyIXGXVPDAUAULEH-UHFFFAOYSA-N
MW230.22 g/mol
LogP2.16
Rot. Bonds1

About 3-(1-benzofuran-2-yl)-3-methyloxolane-2,5-dione

3-(1-benzofuran-2-yl)-3-methyloxolane-2,5-dione (PubChem CID 43134886) has the molecular formula C13H10O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-3-methyloxolane-2,5-dione.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-3-methyloxolane-2,5-dione
PubChem CID43134886
Molecular FormulaC13H10O4
Molecular Weight230.22 g/mol
Exact Mass230.06
IUPAC Name3-(1-benzofuran-2-yl)-3-methyloxolane-2,5-dione
SMILESCC1(c2cc3ccccc3o2)CC(=O)OC1=O
InChIInChI=1S/C13H10O4/c1-13(7-11(14)17-12(13)15)10-6-8-4-2-3-5-9(8)16-10/h2-6H,7H2,1H3
InChIKeyIXGXVPDAUAULEH-UHFFFAOYSA-N
XLogP2.16
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-3-methyloxolane-2,5-dione?
The IUPAC name of 3-(1-benzofuran-2-yl)-3-methyloxolane-2,5-dione (CID 43134886) is 3-(1-benzofuran-2-yl)-3-methyloxolane-2,5-dione.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-3-methyloxolane-2,5-dione?
The canonical SMILES for 3-(1-benzofuran-2-yl)-3-methyloxolane-2,5-dione is CC1(c2cc3ccccc3o2)CC(=O)OC1=O.
What is the InChIKey of 3-(1-benzofuran-2-yl)-3-methyloxolane-2,5-dione?
The InChIKey is IXGXVPDAUAULEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4/c1-13(7-11(14)17-12(13)15)10-6-8-4-2-3-5-9(8)16-10/h2-6H,7H2,1H3.
What are the key properties of 3-(1-benzofuran-2-yl)-3-methyloxolane-2,5-dione?
3-(1-benzofuran-2-yl)-3-methyloxolane-2,5-dione has a molecular weight of 230.22 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-3-methyloxolane-2,5-dione is sourced from PubChem (CID 43134886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).