(3E)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-1-benzofuran-2-one

C14H10O5 — CID 7313520

IUPAC(3E)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-1-benzofuran-2-one
SMILESCC1=C[C@@H](O/C=C2/C(=O)Oc3ccccc32)OC1=O
InChIInChI=1S/C14H10O5/c1-8-6-12(19-13(8)15)17-7-10-9-4-2-3-5-11(9)18-14(10)16/h2-7,12H,1H3/b10-7+/t12-/m0/s1
InChIKeyXCJUTSNROFSXRE-PMDBQALLSA-N
MW258.23 g/mol
LogP1.79
Rot. Bonds2

About (3E)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-1-benzofuran-2-one

(3E)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-1-benzofuran-2-one (PubChem CID 7313520) has the molecular formula C14H10O5 and a molecular weight of 258.23 g/mol. Its IUPAC name is (3E)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-1-benzofuran-2-one.

Molecular Properties

Compound Name(3E)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-1-benzofuran-2-one
PubChem CID7313520
Molecular FormulaC14H10O5
Molecular Weight258.23 g/mol
Exact Mass258.05
IUPAC Name(3E)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-1-benzofuran-2-one
SMILESCC1=C[C@@H](O/C=C2/C(=O)Oc3ccccc32)OC1=O
InChIInChI=1S/C14H10O5/c1-8-6-12(19-13(8)15)17-7-10-9-4-2-3-5-11(9)18-14(10)16/h2-7,12H,1H3/b10-7+/t12-/m0/s1
InChIKeyXCJUTSNROFSXRE-PMDBQALLSA-N
XLogP1.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-1-benzofuran-2-one?
The IUPAC name of (3E)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-1-benzofuran-2-one (CID 7313520) is (3E)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-1-benzofuran-2-one.
What is the SMILES notation for (3E)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-1-benzofuran-2-one?
The canonical SMILES for (3E)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-1-benzofuran-2-one is CC1=C[C@@H](O/C=C2/C(=O)Oc3ccccc32)OC1=O.
What is the InChIKey of (3E)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-1-benzofuran-2-one?
The InChIKey is XCJUTSNROFSXRE-PMDBQALLSA-N. The full InChI is InChI=1S/C14H10O5/c1-8-6-12(19-13(8)15)17-7-10-9-4-2-3-5-11(9)18-14(10)16/h2-7,12H,1H3/b10-7+/t12-/m0/s1.
What are the key properties of (3E)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-1-benzofuran-2-one?
(3E)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-1-benzofuran-2-one has a molecular weight of 258.23 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-1-benzofuran-2-one is sourced from PubChem (CID 7313520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).