acetyl 2-(1-benzofuran-3-yl)acetate

C12H10O4 — CID 175154988

IUPACacetyl 2-(1-benzofuran-3-yl)acetate
SMILESCC(=O)OC(=O)Cc1coc2ccccc12
InChIInChI=1S/C12H10O4/c1-8(13)16-12(14)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7H,6H2,1H3
InChIKeySXKHKPCBBOMCJC-UHFFFAOYSA-N
MW218.21 g/mol
LogP2.07
Rot. Bonds2

About acetyl 2-(1-benzofuran-3-yl)acetate

acetyl 2-(1-benzofuran-3-yl)acetate (PubChem CID 175154988) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is acetyl 2-(1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Nameacetyl 2-(1-benzofuran-3-yl)acetate
PubChem CID175154988
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Nameacetyl 2-(1-benzofuran-3-yl)acetate
SMILESCC(=O)OC(=O)Cc1coc2ccccc12
InChIInChI=1S/C12H10O4/c1-8(13)16-12(14)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7H,6H2,1H3
InChIKeySXKHKPCBBOMCJC-UHFFFAOYSA-N
XLogP2.07
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 52.07
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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Related Compounds

1-(1-benzofuran-3-yl)-3-methylbutan-2-one
CID 164836556
S-ethyl 2-(1-benzofuran-3-yl)ethanethioate
CID 91620594
methyl 2-(1-benzofuran-3-ylmethylamino)-2-methylpropanoate
CID 80700686
1-benzofuran-3-yl acetate
CID 2769621
methyl 2-[[2-(1-benzofuran-3-yl)acetyl]amino]propanoate
CID 110485821
2-(1-benzofuran-3-yl)-N-methyl-N-phenylacetamide
CID 110856943
N-(1-benzofuran-3-ylmethyl)-4-oxopentanamide
CID 115176895
phenyl 3-(1-benzofuran-3-yl)propanoate
CID 175332798
2-(1-benzofuran-3-yl)-N-benzyl-N-methylacetamide
CID 110851126
4-(1-benzofuran-3-yl)-3-methylbutanoic acid
CID 116926807
2-[[2-(1-benzofuran-3-yl)acetyl]amino]acetic acid
CID 110466008
ethyl 4-[2-(1-benzofuran-3-yl)acetyl]piperazine-1-carboxylate
CID 110854089

Frequently Asked Questions

What is the IUPAC name of acetyl 2-(1-benzofuran-3-yl)acetate?
The IUPAC name of acetyl 2-(1-benzofuran-3-yl)acetate (CID 175154988) is acetyl 2-(1-benzofuran-3-yl)acetate.
What is the SMILES notation for acetyl 2-(1-benzofuran-3-yl)acetate?
The canonical SMILES for acetyl 2-(1-benzofuran-3-yl)acetate is CC(=O)OC(=O)Cc1coc2ccccc12.
What is the InChIKey of acetyl 2-(1-benzofuran-3-yl)acetate?
The InChIKey is SXKHKPCBBOMCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c1-8(13)16-12(14)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7H,6H2,1H3.
What are the key properties of acetyl 2-(1-benzofuran-3-yl)acetate?
acetyl 2-(1-benzofuran-3-yl)acetate has a molecular weight of 218.21 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-(1-benzofuran-3-yl)acetate is sourced from PubChem (CID 175154988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).