ethyl 3-(difluoromethyl)-5-(hydroxymethylidene)-4-oxo-6,7-dihydro-1-benzofuran-2-carboxylate

C13H12F2O5 — CID 156790584

IUPACethyl 3-(difluoromethyl)-5-(hydroxymethylidene)-4-oxo-6,7-dihydro-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2c(c1C(F)F)C(=O)C(=CO)CC2
InChIInChI=1S/C13H12F2O5/c1-2-19-13(18)11-9(12(14)15)8-7(20-11)4-3-6(5-16)10(8)17/h5,12,16H,2-4H2,1H3
InChIKeyDUWTVAFJAXACJE-UHFFFAOYSA-N
MW286.23 g/mol
LogP2.96
Rot. Bonds3

About ethyl 3-(difluoromethyl)-5-(hydroxymethylidene)-4-oxo-6,7-dihydro-1-benzofuran-2-carboxylate

ethyl 3-(difluoromethyl)-5-(hydroxymethylidene)-4-oxo-6,7-dihydro-1-benzofuran-2-carboxylate (PubChem CID 156790584) has the molecular formula C13H12F2O5 and a molecular weight of 286.23 g/mol. Its IUPAC name is ethyl 3-(difluoromethyl)-5-(hydroxymethylidene)-4-oxo-6,7-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(difluoromethyl)-5-(hydroxymethylidene)-4-oxo-6,7-dihydro-1-benzofuran-2-carboxylate
PubChem CID156790584
Molecular FormulaC13H12F2O5
Molecular Weight286.23 g/mol
Exact Mass286.07
IUPAC Nameethyl 3-(difluoromethyl)-5-(hydroxymethylidene)-4-oxo-6,7-dihydro-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2c(c1C(F)F)C(=O)C(=CO)CC2
InChIInChI=1S/C13H12F2O5/c1-2-19-13(18)11-9(12(14)15)8-7(20-11)4-3-6(5-16)10(8)17/h5,12,16H,2-4H2,1H3
InChIKeyDUWTVAFJAXACJE-UHFFFAOYSA-N
XLogP2.96
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-5,5-difluoro-6,7-dihydro-4H-1-benzofuran-2-carboxylate
CID 138110167
ethyl 2-acetyl-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
CID 169163089
ethyl 4-(difluoromethyl)-2-propan-2-yl-1,3-oxazole-5-carboxylate
CID 103199077
2,5-bis(ethoxycarbonyl)furan-3,4-diolate
CID 3453861
ethyl 4-oxo-5,6-dihydrocyclopenta[b]furan-3-carboxylate
CID 43839823
ethyl 4-(difluoromethyl)-2-(3-methoxypropyl)-1,3-oxazole-5-carboxylate
CID 103199167
ethyl 4-(difluoromethyl)-2-(1,5-dimethylpyrazol-4-yl)-1,3-oxazole-5-carboxylate
CID 103199203
ethyl 3-(difluoromethyl)-6-methyl-2-oxo-1H-pyridine-4-carboxylate
CID 133103413
ethyl 2,6-bis(difluoromethyl)-4-oxopyran-3-carboxylate
CID 52991918
ethyl 4-(difluoromethyl)-2,5-difluoropyridine-3-carboxylate
CID 134661746
ethyl 2-amino-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
CID 7116138
ethyl 2-[5-(difluoromethyl)-4-methyl-6-oxo-1H-pyridin-3-yl]acetate
CID 133103019

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(difluoromethyl)-5-(hydroxymethylidene)-4-oxo-6,7-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-(difluoromethyl)-5-(hydroxymethylidene)-4-oxo-6,7-dihydro-1-benzofuran-2-carboxylate (CID 156790584) is ethyl 3-(difluoromethyl)-5-(hydroxymethylidene)-4-oxo-6,7-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-(difluoromethyl)-5-(hydroxymethylidene)-4-oxo-6,7-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-(difluoromethyl)-5-(hydroxymethylidene)-4-oxo-6,7-dihydro-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2c(c1C(F)F)C(=O)C(=CO)CC2.
What is the InChIKey of ethyl 3-(difluoromethyl)-5-(hydroxymethylidene)-4-oxo-6,7-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is DUWTVAFJAXACJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2O5/c1-2-19-13(18)11-9(12(14)15)8-7(20-11)4-3-6(5-16)10(8)17/h5,12,16H,2-4H2,1H3.
What are the key properties of ethyl 3-(difluoromethyl)-5-(hydroxymethylidene)-4-oxo-6,7-dihydro-1-benzofuran-2-carboxylate?
ethyl 3-(difluoromethyl)-5-(hydroxymethylidene)-4-oxo-6,7-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 286.23 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(difluoromethyl)-5-(hydroxymethylidene)-4-oxo-6,7-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 156790584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).