1-(1-benzofuran-5-yl)ethanone;dimethyl carbonate;methyl 3-(1-benzofuran-5-yl)-3-oxopropanoate

C25H24O9 — CID 157051683

IUPAC1-(1-benzofuran-5-yl)ethanone;dimethyl carbonate;methyl 3-(1-benzofuran-5-yl)-3-oxopropanoate
SMILESCC(=O)c1ccc2occc2c1.COC(=O)CC(=O)c1ccc2occc2c1.COC(=O)OC
InChIInChI=1S/C12H10O4.C10H8O2.C3H6O3/c1-15-12(14)7-10(13)8-2-3-11-9(6-8)4-5-16-11;1-7(11)8-2-3-10-9(6-8)4-5-12-10;1-5-3(4)6-2/h2-6H,7H2,1H3;2-6H,1H3;1-2H3
InChIKeyAAGYPDLERLUXIG-UHFFFAOYSA-N
MW468.46 g/mol
LogP5.21
Rot. Bonds4

About 1-(1-benzofuran-5-yl)ethanone;dimethyl carbonate;methyl 3-(1-benzofuran-5-yl)-3-oxopropanoate

1-(1-benzofuran-5-yl)ethanone;dimethyl carbonate;methyl 3-(1-benzofuran-5-yl)-3-oxopropanoate (PubChem CID 157051683) has the molecular formula C25H24O9 and a molecular weight of 468.46 g/mol. Its IUPAC name is 1-(1-benzofuran-5-yl)ethanone;dimethyl carbonate;methyl 3-(1-benzofuran-5-yl)-3-oxopropanoate.

Molecular Properties

Compound Name1-(1-benzofuran-5-yl)ethanone;dimethyl carbonate;methyl 3-(1-benzofuran-5-yl)-3-oxopropanoate
PubChem CID157051683
Molecular FormulaC25H24O9
Molecular Weight468.46 g/mol
Exact Mass468.14
IUPAC Name1-(1-benzofuran-5-yl)ethanone;dimethyl carbonate;methyl 3-(1-benzofuran-5-yl)-3-oxopropanoate
SMILESCC(=O)c1ccc2occc2c1.COC(=O)CC(=O)c1ccc2occc2c1.COC(=O)OC
InChIInChI=1S/C12H10O4.C10H8O2.C3H6O3/c1-15-12(14)7-10(13)8-2-3-11-9(6-8)4-5-16-11;1-7(11)8-2-3-10-9(6-8)4-5-12-10;1-5-3(4)6-2/h2-6H,7H2,1H3;2-6H,1H3;1-2H3
InChIKeyAAGYPDLERLUXIG-UHFFFAOYSA-N
XLogP5.21
TPSA122.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.46
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzofuran-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione
CID 90363608
1-(1-benzofuran-5-yl)-3-fluoro-2-(methylamino)propan-1-one
CID 169069289
N-(2-methylpropyl)-1-benzofuran-5-carboxamide
CID 171399931
methyl 2-amino-3-(1-benzofuran-5-yl)propanoate
CID 170883536
1-(1-benzofuran-5-yl)octan-1-one
CID 155672495
N-methoxy-N-methyl-1-benzofuran-5-carboxamide
CID 59186071
1-benzofuran-5-carbonyl iodide
CID 143843606
1-(1-benzofuran-5-yl)-4,4-dichloro-2-(methylamino)butan-1-one
CID 166892597
1-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(methylamino)butan-1-one
CID 166892596
methyl 2-[5-(1-benzofuran-5-carbonyloxy)hexan-2-yl]-1-benzofuran-5-carboxylate
CID 91428482
N-[3-(1-benzofuran-5-yl)prop-2-enyl]acetamide
CID 169465575
methyl 3-(3,4-difluorophenyl)-3-oxopropanoate
CID 79023808

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-5-yl)ethanone;dimethyl carbonate;methyl 3-(1-benzofuran-5-yl)-3-oxopropanoate?
The IUPAC name of 1-(1-benzofuran-5-yl)ethanone;dimethyl carbonate;methyl 3-(1-benzofuran-5-yl)-3-oxopropanoate (CID 157051683) is 1-(1-benzofuran-5-yl)ethanone;dimethyl carbonate;methyl 3-(1-benzofuran-5-yl)-3-oxopropanoate.
What is the SMILES notation for 1-(1-benzofuran-5-yl)ethanone;dimethyl carbonate;methyl 3-(1-benzofuran-5-yl)-3-oxopropanoate?
The canonical SMILES for 1-(1-benzofuran-5-yl)ethanone;dimethyl carbonate;methyl 3-(1-benzofuran-5-yl)-3-oxopropanoate is CC(=O)c1ccc2occc2c1.COC(=O)CC(=O)c1ccc2occc2c1.COC(=O)OC.
What is the InChIKey of 1-(1-benzofuran-5-yl)ethanone;dimethyl carbonate;methyl 3-(1-benzofuran-5-yl)-3-oxopropanoate?
The InChIKey is AAGYPDLERLUXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4.C10H8O2.C3H6O3/c1-15-12(14)7-10(13)8-2-3-11-9(6-8)4-5-16-11;1-7(11)8-2-3-10-9(6-8)4-5-12-10;1-5-3(4)6-2/h2-6H,7H2,1H3;2-6H,1H3;1-2H3.
What are the key properties of 1-(1-benzofuran-5-yl)ethanone;dimethyl carbonate;methyl 3-(1-benzofuran-5-yl)-3-oxopropanoate?
1-(1-benzofuran-5-yl)ethanone;dimethyl carbonate;methyl 3-(1-benzofuran-5-yl)-3-oxopropanoate has a molecular weight of 468.46 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-5-yl)ethanone;dimethyl carbonate;methyl 3-(1-benzofuran-5-yl)-3-oxopropanoate is sourced from PubChem (CID 157051683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).