ethyl 3-methyl-2-(5-methyl-1-benzofuran-2-yl)butanoate

C16H20O3 — CID 114732654

IUPACethyl 3-methyl-2-(5-methyl-1-benzofuran-2-yl)butanoate
SMILESCCOC(=O)C(c1cc2cc(C)ccc2o1)C(C)C
InChIInChI=1S/C16H20O3/c1-5-18-16(17)15(10(2)3)14-9-12-8-11(4)6-7-13(12)19-14/h6-10,15H,5H2,1-4H3
InChIKeyZRILTKMLVMFJPF-UHFFFAOYSA-N
MW260.33 g/mol
LogP4.04
Rot. Bonds4

About ethyl 3-methyl-2-(5-methyl-1-benzofuran-2-yl)butanoate

ethyl 3-methyl-2-(5-methyl-1-benzofuran-2-yl)butanoate (PubChem CID 114732654) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is ethyl 3-methyl-2-(5-methyl-1-benzofuran-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(5-methyl-1-benzofuran-2-yl)butanoate
PubChem CID114732654
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Nameethyl 3-methyl-2-(5-methyl-1-benzofuran-2-yl)butanoate
SMILESCCOC(=O)C(c1cc2cc(C)ccc2o1)C(C)C
InChIInChI=1S/C16H20O3/c1-5-18-16(17)15(10(2)3)14-9-12-8-11(4)6-7-13(12)19-14/h6-10,15H,5H2,1-4H3
InChIKeyZRILTKMLVMFJPF-UHFFFAOYSA-N
XLogP4.04
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 3-methyl-2-(5-methyl-1-benzofuran-2-yl)butanoate 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

5-methyl-N-(2-methylpropoxy)-1-benzofuran-2-carboxamide
CID 115409727
1-(5-methyl-1-benzofuran-2-yl)propan-1-amine
CID 65440376
2,2-diethoxy-1-(5-methyl-1-benzofuran-2-yl)ethanamine
CID 114729833
ethyl 2-(2,4-dimethylphenyl)-3-methylbutanoate
CID 55120967
diethyl 2-(5-fluoro-1-benzofuran-2-yl)propanedioate
CID 114732709
N-(2-chloropropyl)-5-methyl-1-benzofuran-2-carboxamide
CID 114296664
1-(5-methyl-1-benzofuran-2-yl)ethanone
CID 15549614
2,3-dimethyl-1-(5-methyl-1-benzofuran-2-yl)-N-propylbutan-1-amine
CID 105045138
3-methyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one
CID 115808089
[2-ethoxy-1-(5-methyl-1-benzofuran-2-yl)ethyl]hydrazine
CID 105235203
1-(5-methyl-1-benzofuran-2-yl)-3-methylidenepentan-1-amine
CID 105163947
4-methyl-1-(5-methyl-1-benzofuran-2-yl)pent-4-en-1-amine
CID 105182549

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-(5-methyl-1-benzofuran-2-yl)butanoate?
The IUPAC name of ethyl 3-methyl-2-(5-methyl-1-benzofuran-2-yl)butanoate (CID 114732654) is ethyl 3-methyl-2-(5-methyl-1-benzofuran-2-yl)butanoate.
What is the SMILES notation for ethyl 3-methyl-2-(5-methyl-1-benzofuran-2-yl)butanoate?
The canonical SMILES for ethyl 3-methyl-2-(5-methyl-1-benzofuran-2-yl)butanoate is CCOC(=O)C(c1cc2cc(C)ccc2o1)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-(5-methyl-1-benzofuran-2-yl)butanoate?
The InChIKey is ZRILTKMLVMFJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-5-18-16(17)15(10(2)3)14-9-12-8-11(4)6-7-13(12)19-14/h6-10,15H,5H2,1-4H3.
What are the key properties of ethyl 3-methyl-2-(5-methyl-1-benzofuran-2-yl)butanoate?
ethyl 3-methyl-2-(5-methyl-1-benzofuran-2-yl)butanoate has a molecular weight of 260.33 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(5-methyl-1-benzofuran-2-yl)butanoate is sourced from PubChem (CID 114732654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).