ethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate

C14H18O4 — CID 170599419

IUPACethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
SMILESCC.CCOC(=O)c1c(C)oc2ccc(O)cc12
InChIInChI=1S/C12H12O4.C2H6/c1-3-15-12(14)11-7(2)16-10-5-4-8(13)6-9(10)11;1-2/h4-6,13H,3H2,1-2H3;1-2H3
InChIKeySDPDBKOFLOULCU-UHFFFAOYSA-N
MW250.29 g/mol
LogP3.65
Rot. Bonds2

About ethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate

ethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 170599419) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is ethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
PubChem CID170599419
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
SMILESCC.CCOC(=O)c1c(C)oc2ccc(O)cc12
InChIInChI=1S/C12H12O4.C2H6/c1-3-15-12(14)11-7(2)16-10-5-4-8(13)6-9(10)11;1-2/h4-6,13H,3H2,1-2H3;1-2H3
InChIKeySDPDBKOFLOULCU-UHFFFAOYSA-N
XLogP3.65
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethane;ethyl 5-hydroxy-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

Related Compounds

ethane;ethyl 5-hydroxy-2,6-dimethyl-1-benzofuran-3-carboxylate
CID 163379939
(3-ethoxycarbonyl-5-hydroxy-1-benzofuran-2-yl)methyl-dimethylazanium chloride
CID 44659997
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 6-bromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 687106
ethane;ethyl 5-(cyclobutylmethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 170599447
ethyl 5-[(2,2-difluorocyclopropyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 170347607
CID 177038677
CID 177038677
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
ethyl 5-[(1R)-2-ethoxy-2-oxo-1-phenylethoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 1325291
methyl 5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 854564

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate (CID 170599419) is ethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate is CC.CCOC(=O)c1c(C)oc2ccc(O)cc12.
What is the InChIKey of ethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is SDPDBKOFLOULCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4.C2H6/c1-3-15-12(14)11-7(2)16-10-5-4-8(13)6-9(10)11;1-2/h4-6,13H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate?
ethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 170599419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).