methyl 5-(4-ethoxy-4-oxobut-2-enoxy)-2-methyl-1-benzofuran-3-carboxylate

C17H18O6 — CID 2892053

IUPACmethyl 5-(4-ethoxy-4-oxobut-2-enoxy)-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)C=CCOc1ccc2oc(C)c(C(=O)OC)c2c1
InChIInChI=1S/C17H18O6/c1-4-21-15(18)6-5-9-22-12-7-8-14-13(10-12)16(11(2)23-14)17(19)20-3/h5-8,10H,4,9H2,1-3H3
InChIKeyNSDDZNKQUDVOKW-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.03
Rot. Bonds6

About methyl 5-(4-ethoxy-4-oxobut-2-enoxy)-2-methyl-1-benzofuran-3-carboxylate

methyl 5-(4-ethoxy-4-oxobut-2-enoxy)-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 2892053) has the molecular formula C17H18O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is methyl 5-(4-ethoxy-4-oxobut-2-enoxy)-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-ethoxy-4-oxobut-2-enoxy)-2-methyl-1-benzofuran-3-carboxylate
PubChem CID2892053
Molecular FormulaC17H18O6
Molecular Weight318.33 g/mol
Exact Mass318.11
IUPAC Namemethyl 5-(4-ethoxy-4-oxobut-2-enoxy)-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)C=CCOc1ccc2oc(C)c(C(=O)OC)c2c1
InChIInChI=1S/C17H18O6/c1-4-21-15(18)6-5-9-22-12-7-8-14-13(10-12)16(11(2)23-14)17(19)20-3/h5-8,10H,4,9H2,1-3H3
InChIKeyNSDDZNKQUDVOKW-UHFFFAOYSA-N
XLogP3.03
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 5-(4-ethoxy-4-oxobut-2-enoxy)-2-methyl-1-benzofuran-3-carboxylate with MolForge

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Related Compounds

methyl 5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 854564
ethyl 5-(2-amino-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 651493
ethyl 2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carboxylate
CID 170347431
ethyl 4-(4-methoxyphenoxy)but-2-enoate
CID 71364668
methyl 5-[acetyl-(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 992565
methyl 2-methyl-5-(trifluoromethoxy)-1-benzofuran-3-carboxylate
CID 178077306
ethyl (E)-4-(4-methylphenoxy)but-2-enoate
CID 80545659
propan-2-yl 2-methyl-5-(3-methylbut-2-enoxy)-1-benzofuran-3-carboxylate
CID 800834
ethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 170599419
ethane;ethyl 5-(cyclobutylmethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 170599447
methyl 2-methyl-5-[(3-nitrophenyl)methoxy]-1-benzofuran-3-carboxylate
CID 700014
ethyl 5-[3-(furan-2-yl)prop-2-enoyloxy]-2-methyl-1-benzofuran-3-carboxylate
CID 5000836

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-ethoxy-4-oxobut-2-enoxy)-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 5-(4-ethoxy-4-oxobut-2-enoxy)-2-methyl-1-benzofuran-3-carboxylate (CID 2892053) is methyl 5-(4-ethoxy-4-oxobut-2-enoxy)-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 5-(4-ethoxy-4-oxobut-2-enoxy)-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 5-(4-ethoxy-4-oxobut-2-enoxy)-2-methyl-1-benzofuran-3-carboxylate is CCOC(=O)C=CCOc1ccc2oc(C)c(C(=O)OC)c2c1.
What is the InChIKey of methyl 5-(4-ethoxy-4-oxobut-2-enoxy)-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is NSDDZNKQUDVOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O6/c1-4-21-15(18)6-5-9-22-12-7-8-14-13(10-12)16(11(2)23-14)17(19)20-3/h5-8,10H,4,9H2,1-3H3.
What are the key properties of methyl 5-(4-ethoxy-4-oxobut-2-enoxy)-2-methyl-1-benzofuran-3-carboxylate?
methyl 5-(4-ethoxy-4-oxobut-2-enoxy)-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 318.33 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-ethoxy-4-oxobut-2-enoxy)-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 2892053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).