ethane;ethyl 5-(cyclobutylmethoxy)-2-methyl-1-benzofuran-3-carboxylate

C19H26O4 — CID 170599447

IUPACethane;ethyl 5-(cyclobutylmethoxy)-2-methyl-1-benzofuran-3-carboxylate
SMILESCC.CCOC(=O)c1c(C)oc2ccc(OCC3CCC3)cc12
InChIInChI=1S/C17H20O4.C2H6/c1-3-19-17(18)16-11(2)21-15-8-7-13(9-14(15)16)20-10-12-5-4-6-12;1-2/h7-9,12H,3-6,10H2,1-2H3;1-2H3
InChIKeyJVXFWPQMYAZJKT-UHFFFAOYSA-N
MW318.41 g/mol
LogP5.12
Rot. Bonds5

About ethane;ethyl 5-(cyclobutylmethoxy)-2-methyl-1-benzofuran-3-carboxylate

ethane;ethyl 5-(cyclobutylmethoxy)-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 170599447) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is ethane;ethyl 5-(cyclobutylmethoxy)-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 5-(cyclobutylmethoxy)-2-methyl-1-benzofuran-3-carboxylate
PubChem CID170599447
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Nameethane;ethyl 5-(cyclobutylmethoxy)-2-methyl-1-benzofuran-3-carboxylate
SMILESCC.CCOC(=O)c1c(C)oc2ccc(OCC3CCC3)cc12
InChIInChI=1S/C17H20O4.C2H6/c1-3-19-17(18)16-11(2)21-15-8-7-13(9-14(15)16)20-10-12-5-4-6-12;1-2/h7-9,12H,3-6,10H2,1-2H3;1-2H3
InChIKeyJVXFWPQMYAZJKT-UHFFFAOYSA-N
XLogP5.12
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.41
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[(2,2-difluorocyclopropyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 170347607
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
ethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 170599419
ethyl 5-[(2-chloro-3-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 163380731
5-[cyclopropyl(dideuterio)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 178129111
ethyl 5-[(3-chlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 702026
ethyl 2-methyl-5-[(2-methylpyrazol-3-yl)methoxy]-1-benzofuran-3-carboxylate
CID 163380072
5-(cyclopropylmethoxy)-2-methyl-N-(1-methylpiperidin-4-yl)-1-benzofuran-3-carboxamide
CID 175963546
ethane;ethyl 5-(5-cyclopropylpyrazin-2-yl)-2-methyl-1-benzofuran-3-carboxylate
CID 177038723
ethyl 5-[(1R)-2-ethoxy-2-oxo-1-phenylethoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 1325291
2-[[5-(cyclopentylmethoxy)-2-methyl-1-benzofuran-3-yl]-formylamino]-3-hydroxy-2-methylpropanamide
CID 170347624

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 5-(cyclobutylmethoxy)-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethane;ethyl 5-(cyclobutylmethoxy)-2-methyl-1-benzofuran-3-carboxylate (CID 170599447) is ethane;ethyl 5-(cyclobutylmethoxy)-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethane;ethyl 5-(cyclobutylmethoxy)-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethane;ethyl 5-(cyclobutylmethoxy)-2-methyl-1-benzofuran-3-carboxylate is CC.CCOC(=O)c1c(C)oc2ccc(OCC3CCC3)cc12.
What is the InChIKey of ethane;ethyl 5-(cyclobutylmethoxy)-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is JVXFWPQMYAZJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4.C2H6/c1-3-19-17(18)16-11(2)21-15-8-7-13(9-14(15)16)20-10-12-5-4-6-12;1-2/h7-9,12H,3-6,10H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 5-(cyclobutylmethoxy)-2-methyl-1-benzofuran-3-carboxylate?
ethane;ethyl 5-(cyclobutylmethoxy)-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 318.41 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 5-(cyclobutylmethoxy)-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 170599447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).