ethyl 4-[chloro(difluoro)methyl]-6-oxo-7H-furo[2,3-b]pyridine-2-carboxylate

C11H8ClF2NO4 — CID 91926927

IUPACethyl 4-[chloro(difluoro)methyl]-6-oxo-7H-furo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2c(C(F)(F)Cl)cc(=O)[nH]c2o1
InChIInChI=1S/C11H8ClF2NO4/c1-2-18-10(17)7-3-5-6(11(12,13)14)4-8(16)15-9(5)19-7/h3-4H,2H2,1H3,(H,15,16)
InChIKeyWHXAZHDSXPXZQC-UHFFFAOYSA-N
MW291.64 g/mol
LogP2.59
Rot. Bonds3

About ethyl 4-[chloro(difluoro)methyl]-6-oxo-7H-furo[2,3-b]pyridine-2-carboxylate

ethyl 4-[chloro(difluoro)methyl]-6-oxo-7H-furo[2,3-b]pyridine-2-carboxylate (PubChem CID 91926927) has the molecular formula C11H8ClF2NO4 and a molecular weight of 291.64 g/mol. Its IUPAC name is ethyl 4-[chloro(difluoro)methyl]-6-oxo-7H-furo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[chloro(difluoro)methyl]-6-oxo-7H-furo[2,3-b]pyridine-2-carboxylate
PubChem CID91926927
Molecular FormulaC11H8ClF2NO4
Molecular Weight291.64 g/mol
Exact Mass291.01
IUPAC Nameethyl 4-[chloro(difluoro)methyl]-6-oxo-7H-furo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2c(C(F)(F)Cl)cc(=O)[nH]c2o1
InChIInChI=1S/C11H8ClF2NO4/c1-2-18-10(17)7-3-5-6(11(12,13)14)4-8(16)15-9(5)19-7/h3-4H,2H2,1H3,(H,15,16)
InChIKeyWHXAZHDSXPXZQC-UHFFFAOYSA-N
XLogP2.59
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.64
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[chloro(difluoro)methyl]-6-oxo-7H-furo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 4-[chloro(difluoro)methyl]-6-oxo-7H-furo[2,3-b]pyridine-2-carboxylate (CID 91926927) is ethyl 4-[chloro(difluoro)methyl]-6-oxo-7H-furo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-[chloro(difluoro)methyl]-6-oxo-7H-furo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-[chloro(difluoro)methyl]-6-oxo-7H-furo[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1cc2c(C(F)(F)Cl)cc(=O)[nH]c2o1.
What is the InChIKey of ethyl 4-[chloro(difluoro)methyl]-6-oxo-7H-furo[2,3-b]pyridine-2-carboxylate?
The InChIKey is WHXAZHDSXPXZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF2NO4/c1-2-18-10(17)7-3-5-6(11(12,13)14)4-8(16)15-9(5)19-7/h3-4H,2H2,1H3,(H,15,16).
What are the key properties of ethyl 4-[chloro(difluoro)methyl]-6-oxo-7H-furo[2,3-b]pyridine-2-carboxylate?
ethyl 4-[chloro(difluoro)methyl]-6-oxo-7H-furo[2,3-b]pyridine-2-carboxylate has a molecular weight of 291.64 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[chloro(difluoro)methyl]-6-oxo-7H-furo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 91926927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).