6-(1-benzofuran-2-yl)-5-but-2-enyl-4-hydroxy-3-methylpyran-2-one

C18H16O4 — CID 54731972

IUPAC6-(1-benzofuran-2-yl)-5-but-2-enyl-4-hydroxy-3-methylpyran-2-one
SMILESCC=CCc1c(-c2cc3ccccc3o2)oc(=O)c(C)c1O
InChIInChI=1S/C18H16O4/c1-3-4-8-13-16(19)11(2)18(20)22-17(13)15-10-12-7-5-6-9-14(12)21-15/h3-7,9-10,19H,8H2,1-2H3
InChIKeyKAHJYADFBLGYQO-UHFFFAOYSA-N
MW296.32 g/mol
LogP4.19
Rot. Bonds3

About 6-(1-benzofuran-2-yl)-5-but-2-enyl-4-hydroxy-3-methylpyran-2-one

6-(1-benzofuran-2-yl)-5-but-2-enyl-4-hydroxy-3-methylpyran-2-one (PubChem CID 54731972) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is 6-(1-benzofuran-2-yl)-5-but-2-enyl-4-hydroxy-3-methylpyran-2-one.

Molecular Properties

Compound Name6-(1-benzofuran-2-yl)-5-but-2-enyl-4-hydroxy-3-methylpyran-2-one
PubChem CID54731972
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name6-(1-benzofuran-2-yl)-5-but-2-enyl-4-hydroxy-3-methylpyran-2-one
SMILESCC=CCc1c(-c2cc3ccccc3o2)oc(=O)c(C)c1O
InChIInChI=1S/C18H16O4/c1-3-4-8-13-16(19)11(2)18(20)22-17(13)15-10-12-7-5-6-9-14(12)21-15/h3-7,9-10,19H,8H2,1-2H3
InChIKeyKAHJYADFBLGYQO-UHFFFAOYSA-N
XLogP4.19
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-6-(1-benzofuran-2-yl)-3-methyl-5-propan-2-ylpyran-2-one
CID 150703761
[2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] acetate;7-oxabicyclo[2.2.1]hepta-1,3,5-triene
CID 18505647
4-hydroxy-3-methylchromen-2-one
CID 54687016
[2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] pyridine-4-carboxylate
CID 18505623
6-[5-[(3-aminophenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one
CID 54728228
6-[5-[(3,5-dimethylphenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one
CID 54732123
4-hydroxy-3,5-dimethyl-6-[5-[[2-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-2-yl]pyran-2-one
CID 54727870
1-benzofuran-2-carbaldehyde;methanamine
CID 143075109
dihydroxy(oxo)phosphanium;3-methylchromen-2-one
CID 175149371
1-[[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]methyl]imidazolidin-2-one
CID 54736082
3-(2-bromoethyl)chromen-2-one;methanamine
CID 175061055
3-(hydroxymethyl)chromen-2-one
CID 22921481

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzofuran-2-yl)-5-but-2-enyl-4-hydroxy-3-methylpyran-2-one?
The IUPAC name of 6-(1-benzofuran-2-yl)-5-but-2-enyl-4-hydroxy-3-methylpyran-2-one (CID 54731972) is 6-(1-benzofuran-2-yl)-5-but-2-enyl-4-hydroxy-3-methylpyran-2-one.
What is the SMILES notation for 6-(1-benzofuran-2-yl)-5-but-2-enyl-4-hydroxy-3-methylpyran-2-one?
The canonical SMILES for 6-(1-benzofuran-2-yl)-5-but-2-enyl-4-hydroxy-3-methylpyran-2-one is CC=CCc1c(-c2cc3ccccc3o2)oc(=O)c(C)c1O.
What is the InChIKey of 6-(1-benzofuran-2-yl)-5-but-2-enyl-4-hydroxy-3-methylpyran-2-one?
The InChIKey is KAHJYADFBLGYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-3-4-8-13-16(19)11(2)18(20)22-17(13)15-10-12-7-5-6-9-14(12)21-15/h3-7,9-10,19H,8H2,1-2H3.
What are the key properties of 6-(1-benzofuran-2-yl)-5-but-2-enyl-4-hydroxy-3-methylpyran-2-one?
6-(1-benzofuran-2-yl)-5-but-2-enyl-4-hydroxy-3-methylpyran-2-one has a molecular weight of 296.32 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzofuran-2-yl)-5-but-2-enyl-4-hydroxy-3-methylpyran-2-one is sourced from PubChem (CID 54731972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).