ethyl 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate

C13H9F3O5 — CID 10335058

IUPACethyl 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate
SMILESCCOC(=O)c1cc2cc(OC(F)(F)F)ccc2oc1=O
InChIInChI=1S/C13H9F3O5/c1-2-19-11(17)9-6-7-5-8(21-13(14,15)16)3-4-10(7)20-12(9)18/h3-6H,2H2,1H3
InChIKeyDBKCKGBYMSHTMF-UHFFFAOYSA-N
MW302.20 g/mol
LogP2.87
Rot. Bonds3

About ethyl 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate

ethyl 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate (PubChem CID 10335058) has the molecular formula C13H9F3O5 and a molecular weight of 302.20 g/mol. Its IUPAC name is ethyl 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate
PubChem CID10335058
Molecular FormulaC13H9F3O5
Molecular Weight302.20 g/mol
Exact Mass302.04
IUPAC Nameethyl 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate
SMILESCCOC(=O)c1cc2cc(OC(F)(F)F)ccc2oc1=O
InChIInChI=1S/C13H9F3O5/c1-2-19-11(17)9-6-7-5-8(21-13(14,15)16)3-4-10(7)20-12(9)18/h3-6H,2H2,1H3
InChIKeyDBKCKGBYMSHTMF-UHFFFAOYSA-N
XLogP2.87
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate?
The IUPAC name of ethyl 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate (CID 10335058) is ethyl 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate.
What is the SMILES notation for ethyl 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate?
The canonical SMILES for ethyl 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate is CCOC(=O)c1cc2cc(OC(F)(F)F)ccc2oc1=O.
What is the InChIKey of ethyl 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate?
The InChIKey is DBKCKGBYMSHTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O5/c1-2-19-11(17)9-6-7-5-8(21-13(14,15)16)3-4-10(7)20-12(9)18/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate?
ethyl 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate has a molecular weight of 302.20 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate is sourced from PubChem (CID 10335058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).