ethyl 2-(7-fluoro-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate

C13H11FO5 — CID 67304517

IUPACethyl 2-(7-fluoro-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1COc2cc(F)ccc2C1=O
InChIInChI=1S/C13H11FO5/c1-2-18-13(17)12(16)9-6-19-10-5-7(14)3-4-8(10)11(9)15/h3-5,9H,2,6H2,1H3
InChIKeySUPLFZVQWSTQGM-UHFFFAOYSA-N
MW266.22 g/mol
LogP1.15
Rot. Bonds3

About ethyl 2-(7-fluoro-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate

ethyl 2-(7-fluoro-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate (PubChem CID 67304517) has the molecular formula C13H11FO5 and a molecular weight of 266.22 g/mol. Its IUPAC name is ethyl 2-(7-fluoro-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(7-fluoro-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate
PubChem CID67304517
Molecular FormulaC13H11FO5
Molecular Weight266.22 g/mol
Exact Mass266.06
IUPAC Nameethyl 2-(7-fluoro-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1COc2cc(F)ccc2C1=O
InChIInChI=1S/C13H11FO5/c1-2-18-13(17)12(16)9-6-19-10-5-7(14)3-4-8(10)11(9)15/h3-5,9H,2,6H2,1H3
InChIKeySUPLFZVQWSTQGM-UHFFFAOYSA-N
XLogP1.15
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-fluoro-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(7-fluoro-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate (CID 67304517) is ethyl 2-(7-fluoro-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(7-fluoro-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(7-fluoro-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate is CCOC(=O)C(=O)C1COc2cc(F)ccc2C1=O.
What is the InChIKey of ethyl 2-(7-fluoro-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate?
The InChIKey is SUPLFZVQWSTQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FO5/c1-2-18-13(17)12(16)9-6-19-10-5-7(14)3-4-8(10)11(9)15/h3-5,9H,2,6H2,1H3.
What are the key properties of ethyl 2-(7-fluoro-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate?
ethyl 2-(7-fluoro-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate has a molecular weight of 266.22 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-fluoro-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate is sourced from PubChem (CID 67304517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).