ethyl 5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate

C18H22O5 — CID 660303

IUPACethyl 5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(OCC(=O)C(C)(C)C)cc12
InChIInChI=1S/C18H22O5/c1-6-21-17(20)16-11(2)23-14-8-7-12(9-13(14)16)22-10-15(19)18(3,4)5/h7-9H,6,10H2,1-5H3
InChIKeyQDOJJJLRCCJERK-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.91
Rot. Bonds5

About ethyl 5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate

ethyl 5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 660303) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl 5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate
PubChem CID660303
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Nameethyl 5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(OCC(=O)C(C)(C)C)cc12
InChIInChI=1S/C18H22O5/c1-6-21-17(20)16-11(2)23-14-8-7-12(9-13(14)16)22-10-15(19)18(3,4)5/h7-9H,6,10H2,1-5H3
InChIKeyQDOJJJLRCCJERK-UHFFFAOYSA-N
XLogP3.91
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate (CID 660303) is ethyl 5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2ccc(OCC(=O)C(C)(C)C)cc12.
What is the InChIKey of ethyl 5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is QDOJJJLRCCJERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-6-21-17(20)16-11(2)23-14-8-7-12(9-13(14)16)22-10-15(19)18(3,4)5/h7-9H,6,10H2,1-5H3.
What are the key properties of ethyl 5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate?
ethyl 5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 660303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).