ethyl 2-fluoro-2-(7-fluoro-3-methyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetate

C17H13F2NO4 — CID 50905474

IUPACethyl 2-fluoro-2-(7-fluoro-3-methyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetate
SMILESCCOC(=O)C(F)c1nc2oc3ccc(F)cc3c(=O)c2cc1C
InChIInChI=1S/C17H13F2NO4/c1-3-23-17(22)13(19)14-8(2)6-11-15(21)10-7-9(18)4-5-12(10)24-16(11)20-14/h4-7,13H,3H2,1-2H3
InChIKeyFICBEDPZFKEFEF-UHFFFAOYSA-N
MW333.29 g/mol
LogP3.36
Rot. Bonds3

About ethyl 2-fluoro-2-(7-fluoro-3-methyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetate

ethyl 2-fluoro-2-(7-fluoro-3-methyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetate (PubChem CID 50905474) has the molecular formula C17H13F2NO4 and a molecular weight of 333.29 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(7-fluoro-3-methyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(7-fluoro-3-methyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetate
PubChem CID50905474
Molecular FormulaC17H13F2NO4
Molecular Weight333.29 g/mol
Exact Mass333.08
IUPAC Nameethyl 2-fluoro-2-(7-fluoro-3-methyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetate
SMILESCCOC(=O)C(F)c1nc2oc3ccc(F)cc3c(=O)c2cc1C
InChIInChI=1S/C17H13F2NO4/c1-3-23-17(22)13(19)14-8(2)6-11-15(21)10-7-9(18)4-5-12(10)24-16(11)20-14/h4-7,13H,3H2,1-2H3
InChIKeyFICBEDPZFKEFEF-UHFFFAOYSA-N
XLogP3.36
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-(7-fluoro-3-methyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetate?
The IUPAC name of ethyl 2-fluoro-2-(7-fluoro-3-methyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetate (CID 50905474) is ethyl 2-fluoro-2-(7-fluoro-3-methyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetate.
What is the SMILES notation for ethyl 2-fluoro-2-(7-fluoro-3-methyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetate?
The canonical SMILES for ethyl 2-fluoro-2-(7-fluoro-3-methyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetate is CCOC(=O)C(F)c1nc2oc3ccc(F)cc3c(=O)c2cc1C.
What is the InChIKey of ethyl 2-fluoro-2-(7-fluoro-3-methyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetate?
The InChIKey is FICBEDPZFKEFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO4/c1-3-23-17(22)13(19)14-8(2)6-11-15(21)10-7-9(18)4-5-12(10)24-16(11)20-14/h4-7,13H,3H2,1-2H3.
What are the key properties of ethyl 2-fluoro-2-(7-fluoro-3-methyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetate?
ethyl 2-fluoro-2-(7-fluoro-3-methyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetate has a molecular weight of 333.29 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-(7-fluoro-3-methyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetate is sourced from PubChem (CID 50905474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).