ethane;ethyl 5,6-dihydro-1-benzofuran-3-carboxylate

C13H18O3 — CID 143659306

IUPACethane;ethyl 5,6-dihydro-1-benzofuran-3-carboxylate
SMILESCC.CCOC(=O)c1coc2c1=CCCC=2
InChIInChI=1S/C11H12O3.C2H6/c1-2-13-11(12)9-7-14-10-6-4-3-5-8(9)10;1-2/h5-7H,2-4H2,1H3;1-2H3
InChIKeyPZZVVBUPMHOOEG-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.84
Rot. Bonds2

About ethane;ethyl 5,6-dihydro-1-benzofuran-3-carboxylate

ethane;ethyl 5,6-dihydro-1-benzofuran-3-carboxylate (PubChem CID 143659306) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethane;ethyl 5,6-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 5,6-dihydro-1-benzofuran-3-carboxylate
PubChem CID143659306
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethane;ethyl 5,6-dihydro-1-benzofuran-3-carboxylate
SMILESCC.CCOC(=O)c1coc2c1=CCCC=2
InChIInChI=1S/C11H12O3.C2H6/c1-2-13-11(12)9-7-14-10-6-4-3-5-8(9)10;1-2/h5-7H,2-4H2,1H3;1-2H3
InChIKeyPZZVVBUPMHOOEG-UHFFFAOYSA-N
XLogP1.84
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethane;ethyl 5,6-dihydro-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

ethyl 4-acetyl-5-methylfuran-3-carboxylate
CID 135057105
ethyl 4-oxo-5,6-dihydrocyclopenta[b]furan-3-carboxylate
CID 43839823
diethyl 2-ethoxyfuran-3,4-dicarboxylate
CID 12708714
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
ethyl 4-methyl-1-benzofuran-3-carboxylate
CID 175669045
diethyl cyclohepta-2,7-diene-1,2-dicarboxylate
CID 66809712
ethyl 4-(diethoxyphosphorylmethyl)-5-methylfuran-3-carboxylate
CID 132993069
ethyl 4-bromo-7-methyl-1-benzofuran-3-carboxylate
CID 107287190
ethyl 4-(cyclohexen-1-ylmethyl)furan-3-carboxylate
CID 10489877
ethyl 3-iodopyridazine-4-carboxylate
CID 15882193
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 5,6-dihydro-1-benzofuran-3-carboxylate?
The IUPAC name of ethane;ethyl 5,6-dihydro-1-benzofuran-3-carboxylate (CID 143659306) is ethane;ethyl 5,6-dihydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethane;ethyl 5,6-dihydro-1-benzofuran-3-carboxylate?
The canonical SMILES for ethane;ethyl 5,6-dihydro-1-benzofuran-3-carboxylate is CC.CCOC(=O)c1coc2c1=CCCC=2.
What is the InChIKey of ethane;ethyl 5,6-dihydro-1-benzofuran-3-carboxylate?
The InChIKey is PZZVVBUPMHOOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3.C2H6/c1-2-13-11(12)9-7-14-10-6-4-3-5-8(9)10;1-2/h5-7H,2-4H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 5,6-dihydro-1-benzofuran-3-carboxylate?
ethane;ethyl 5,6-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 5,6-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 143659306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).