(5-acetyl-3-methyl-2H-1-benzofuran-3-yl)methyl acetate

C14H16O4 — CID 101121698

IUPAC(5-acetyl-3-methyl-2H-1-benzofuran-3-yl)methyl acetate
SMILESCC(=O)OCC1(C)COc2ccc(C(C)=O)cc21
InChIInChI=1S/C14H16O4/c1-9(15)11-4-5-13-12(6-11)14(3,8-18-13)7-17-10(2)16/h4-6H,7-8H2,1-3H3
InChIKeyNOCNVONJXSEGGZ-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.10
Rot. Bonds3

About (5-acetyl-3-methyl-2H-1-benzofuran-3-yl)methyl acetate

(5-acetyl-3-methyl-2H-1-benzofuran-3-yl)methyl acetate (PubChem CID 101121698) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (5-acetyl-3-methyl-2H-1-benzofuran-3-yl)methyl acetate.

Molecular Properties

Compound Name(5-acetyl-3-methyl-2H-1-benzofuran-3-yl)methyl acetate
PubChem CID101121698
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(5-acetyl-3-methyl-2H-1-benzofuran-3-yl)methyl acetate
SMILESCC(=O)OCC1(C)COc2ccc(C(C)=O)cc21
InChIInChI=1S/C14H16O4/c1-9(15)11-4-5-13-12(6-11)14(3,8-18-13)7-17-10(2)16/h4-6H,7-8H2,1-3H3
InChIKeyNOCNVONJXSEGGZ-UHFFFAOYSA-N
XLogP2.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5-acetyl-3-methyl-2H-1-benzofuran-3-yl)methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-6-acetyl-2-methylchromen-2-yl]methyl acetate
CID 163027916
methyl 4-[(E)-2-[3-(hydroxymethyl)-3-methyl-2H-1-benzofuran-5-yl]prop-1-enyl]benzoate
CID 15516639
1-spiro[2,3-dihydrochromene-4,1'-cyclopropane]-6-ylethanone
CID 175880774
1-(4,4-difluoro-2,3-dihydrochromen-6-yl)ethanone
CID 83853581
methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434
4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 107293372
methyl 2-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoacetate
CID 107293835
(3-methyl-2H-1-benzothiophen-3-yl)methyl acetate
CID 101121699
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3,4,4-trimethylpentan-1-one
CID 107293352
cyclooctyl-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107293291
3-benzyl-3-methyl-N-(2-methylphenyl)-2H-1-benzofuran-5-carboxamide;ethane
CID 142619516
3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylic acid
CID 138523708

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-3-methyl-2H-1-benzofuran-3-yl)methyl acetate?
The IUPAC name of (5-acetyl-3-methyl-2H-1-benzofuran-3-yl)methyl acetate (CID 101121698) is (5-acetyl-3-methyl-2H-1-benzofuran-3-yl)methyl acetate.
What is the SMILES notation for (5-acetyl-3-methyl-2H-1-benzofuran-3-yl)methyl acetate?
The canonical SMILES for (5-acetyl-3-methyl-2H-1-benzofuran-3-yl)methyl acetate is CC(=O)OCC1(C)COc2ccc(C(C)=O)cc21.
What is the InChIKey of (5-acetyl-3-methyl-2H-1-benzofuran-3-yl)methyl acetate?
The InChIKey is NOCNVONJXSEGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-9(15)11-4-5-13-12(6-11)14(3,8-18-13)7-17-10(2)16/h4-6H,7-8H2,1-3H3.
What are the key properties of (5-acetyl-3-methyl-2H-1-benzofuran-3-yl)methyl acetate?
(5-acetyl-3-methyl-2H-1-benzofuran-3-yl)methyl acetate has a molecular weight of 248.28 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-3-methyl-2H-1-benzofuran-3-yl)methyl acetate is sourced from PubChem (CID 101121698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).