ethyl 2-oxo-3H-1-benzofuran-3-carboxylate

C11H10O4 — CID 12858903

IUPACethyl 2-oxo-3H-1-benzofuran-3-carboxylate
SMILESCCOC(=O)C1C(=O)Oc2ccccc21
InChIInChI=1S/C11H10O4/c1-2-14-10(12)9-7-5-3-4-6-8(7)15-11(9)13/h3-6,9H,2H2,1H3
InChIKeyGALHASZMOMWJOY-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.25
Rot. Bonds2

About ethyl 2-oxo-3H-1-benzofuran-3-carboxylate

ethyl 2-oxo-3H-1-benzofuran-3-carboxylate (PubChem CID 12858903) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is ethyl 2-oxo-3H-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-3H-1-benzofuran-3-carboxylate
PubChem CID12858903
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Nameethyl 2-oxo-3H-1-benzofuran-3-carboxylate
SMILESCCOC(=O)C1C(=O)Oc2ccccc21
InChIInChI=1S/C11H10O4/c1-2-14-10(12)9-7-5-3-4-6-8(7)15-11(9)13/h3-6,9H,2H2,1H3
InChIKeyGALHASZMOMWJOY-UHFFFAOYSA-N
XLogP1.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze ethyl 2-oxo-3H-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-(1,1-diamino-3-ethoxy-3-oxoprop-1-en-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 134923745
ethyl (9S)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-9H-xanthene-9-carboxylate
CID 70968289
3-benzoyl-3H-1-benzofuran-2-one
CID 70129495
ethyl (3S,4R)-4-(1-methylpyrrol-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 177473457
ethyl (9S)-1-(2-cyanopropan-2-yl)-9H-xanthene-9-carboxylate
CID 70968241
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 8013906
ethyl 4H-chromene-4-carboxylate
CID 91620312
3-(dimethylamino)propyl 9H-xanthene-9-carboxylate
CID 661681
[2-oxo-2-(pentan-3-ylamino)ethyl] 9H-xanthene-9-carboxylate
CID 5023194
ethyl (4R)-2-amino-4-phenyl-4H-chromene-3-carboxylate
CID 40554150
3-iodopropyl 9H-xanthene-9-carboxylate
CID 59786786
(3R)-3-(4-methylphenyl)-3H-1-benzofuran-2-one
CID 99644827

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-3H-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 2-oxo-3H-1-benzofuran-3-carboxylate (CID 12858903) is ethyl 2-oxo-3H-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-oxo-3H-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 2-oxo-3H-1-benzofuran-3-carboxylate is CCOC(=O)C1C(=O)Oc2ccccc21.
What is the InChIKey of ethyl 2-oxo-3H-1-benzofuran-3-carboxylate?
The InChIKey is GALHASZMOMWJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-2-14-10(12)9-7-5-3-4-6-8(7)15-11(9)13/h3-6,9H,2H2,1H3.
What are the key properties of ethyl 2-oxo-3H-1-benzofuran-3-carboxylate?
ethyl 2-oxo-3H-1-benzofuran-3-carboxylate has a molecular weight of 206.20 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-3H-1-benzofuran-3-carboxylate is sourced from PubChem (CID 12858903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).