methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoate

C12H12O4 — CID 70925454

IUPACmethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C12H12O4/c1-15-12(14)7-10(13)8-2-3-11-9(6-8)4-5-16-11/h2-3,6H,4-5,7H2,1H3
InChIKeyZBNDQWVKCCIDSV-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.37
Rot. Bonds3

About methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoate

methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoate (PubChem CID 70925454) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoate
PubChem CID70925454
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Namemethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C12H12O4/c1-15-12(14)7-10(13)8-2-3-11-9(6-8)4-5-16-11/h2-3,6H,4-5,7H2,1H3
InChIKeyZBNDQWVKCCIDSV-UHFFFAOYSA-N
XLogP1.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoate 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

1-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-methoxyethylamino)ethanone
CID 116591564
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(propylamino)ethanone
CID 116562848
1-(2,3-dihydro-1-benzofuran-5-yl)-3-(4-methoxyphenyl)propan-1-one
CID 43338452
3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanal
CID 116821577
methyl 1-(2,3-dihydro-1-benzofuran-5-carbonyl)cyclopropane-1-carboxylate
CID 116922177
1-(2,3-dihydro-1-benzofuran-5-yl)-4-methylpentan-1-one
CID 43160511
1-(2,3-dihydro-1-benzofuran-5-yl)undecan-1-one
CID 102469747
2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
2-anilino-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 116555381
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(3,4-dimethylpyrrolidin-1-yl)ethanone
CID 79188551
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-methoxyphenyl)sulfanylethanone
CID 60593538
methyl 3-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-hydroxypropanoate
CID 103879254

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoate (CID 70925454) is methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoate is COC(=O)CC(=O)c1ccc2c(c1)CCO2.
What is the InChIKey of methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoate?
The InChIKey is ZBNDQWVKCCIDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-15-12(14)7-10(13)8-2-3-11-9(6-8)4-5-16-11/h2-3,6H,4-5,7H2,1H3.
What are the key properties of methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoate?
methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoate has a molecular weight of 220.22 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoate is sourced from PubChem (CID 70925454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).