ethyl 4-oxo-8-prop-2-enyl-7-[(2,2,2-trifluoroacetyl)amino]chromene-2-carboxylate

C17H14F3NO5 — CID 86587734

IUPACethyl 4-oxo-8-prop-2-enyl-7-[(2,2,2-trifluoroacetyl)amino]chromene-2-carboxylate
SMILESC=CCc1c(NC(=O)C(F)(F)F)ccc2c(=O)cc(C(=O)OCC)oc12
InChIInChI=1S/C17H14F3NO5/c1-3-5-9-11(21-16(24)17(18,19)20)7-6-10-12(22)8-13(26-14(9)10)15(23)25-4-2/h3,6-8H,1,4-5H2,2H3,(H,21,24)
InChIKeyQTYBZGVHQYCITL-UHFFFAOYSA-N
MW369.30 g/mol
LogP3.20
Rot. Bonds5

About ethyl 4-oxo-8-prop-2-enyl-7-[(2,2,2-trifluoroacetyl)amino]chromene-2-carboxylate

ethyl 4-oxo-8-prop-2-enyl-7-[(2,2,2-trifluoroacetyl)amino]chromene-2-carboxylate (PubChem CID 86587734) has the molecular formula C17H14F3NO5 and a molecular weight of 369.30 g/mol. Its IUPAC name is ethyl 4-oxo-8-prop-2-enyl-7-[(2,2,2-trifluoroacetyl)amino]chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-8-prop-2-enyl-7-[(2,2,2-trifluoroacetyl)amino]chromene-2-carboxylate
PubChem CID86587734
Molecular FormulaC17H14F3NO5
Molecular Weight369.30 g/mol
Exact Mass369.08
IUPAC Nameethyl 4-oxo-8-prop-2-enyl-7-[(2,2,2-trifluoroacetyl)amino]chromene-2-carboxylate
SMILESC=CCc1c(NC(=O)C(F)(F)F)ccc2c(=O)cc(C(=O)OCC)oc12
InChIInChI=1S/C17H14F3NO5/c1-3-5-9-11(21-16(24)17(18,19)20)7-6-10-12(22)8-13(26-14(9)10)15(23)25-4-2/h3,6-8H,1,4-5H2,2H3,(H,21,24)
InChIKeyQTYBZGVHQYCITL-UHFFFAOYSA-N
XLogP3.20
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-8-prop-2-enyl-7-[(2,2,2-trifluoroacetyl)amino]chromene-2-carboxylate?
The IUPAC name of ethyl 4-oxo-8-prop-2-enyl-7-[(2,2,2-trifluoroacetyl)amino]chromene-2-carboxylate (CID 86587734) is ethyl 4-oxo-8-prop-2-enyl-7-[(2,2,2-trifluoroacetyl)amino]chromene-2-carboxylate.
What is the SMILES notation for ethyl 4-oxo-8-prop-2-enyl-7-[(2,2,2-trifluoroacetyl)amino]chromene-2-carboxylate?
The canonical SMILES for ethyl 4-oxo-8-prop-2-enyl-7-[(2,2,2-trifluoroacetyl)amino]chromene-2-carboxylate is C=CCc1c(NC(=O)C(F)(F)F)ccc2c(=O)cc(C(=O)OCC)oc12.
What is the InChIKey of ethyl 4-oxo-8-prop-2-enyl-7-[(2,2,2-trifluoroacetyl)amino]chromene-2-carboxylate?
The InChIKey is QTYBZGVHQYCITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO5/c1-3-5-9-11(21-16(24)17(18,19)20)7-6-10-12(22)8-13(26-14(9)10)15(23)25-4-2/h3,6-8H,1,4-5H2,2H3,(H,21,24).
What are the key properties of ethyl 4-oxo-8-prop-2-enyl-7-[(2,2,2-trifluoroacetyl)amino]chromene-2-carboxylate?
ethyl 4-oxo-8-prop-2-enyl-7-[(2,2,2-trifluoroacetyl)amino]chromene-2-carboxylate has a molecular weight of 369.30 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-8-prop-2-enyl-7-[(2,2,2-trifluoroacetyl)amino]chromene-2-carboxylate is sourced from PubChem (CID 86587734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).