ethyl 4-methyl-7-oxo-9-(trifluoromethyl)-2,3-dihydropyrano[2,3-g][1,4]benzoxazine-2-carboxylate

C16H14F3NO5 — CID 58939822

IUPACethyl 4-methyl-7-oxo-9-(trifluoromethyl)-2,3-dihydropyrano[2,3-g][1,4]benzoxazine-2-carboxylate
SMILESCCOC(=O)C1CN(C)c2cc3oc(=O)cc(C(F)(F)F)c3cc2O1
InChIInChI=1S/C16H14F3NO5/c1-3-23-15(22)13-7-20(2)10-6-11-8(4-12(10)24-13)9(16(17,18)19)5-14(21)25-11/h4-6,13H,3,7H2,1-2H3
InChIKeyDJWZENWWJNHRAR-UHFFFAOYSA-N
MW357.28 g/mol
LogP2.57
Rot. Bonds2

About ethyl 4-methyl-7-oxo-9-(trifluoromethyl)-2,3-dihydropyrano[2,3-g][1,4]benzoxazine-2-carboxylate

ethyl 4-methyl-7-oxo-9-(trifluoromethyl)-2,3-dihydropyrano[2,3-g][1,4]benzoxazine-2-carboxylate (PubChem CID 58939822) has the molecular formula C16H14F3NO5 and a molecular weight of 357.28 g/mol. Its IUPAC name is ethyl 4-methyl-7-oxo-9-(trifluoromethyl)-2,3-dihydropyrano[2,3-g][1,4]benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-7-oxo-9-(trifluoromethyl)-2,3-dihydropyrano[2,3-g][1,4]benzoxazine-2-carboxylate
PubChem CID58939822
Molecular FormulaC16H14F3NO5
Molecular Weight357.28 g/mol
Exact Mass357.08
IUPAC Nameethyl 4-methyl-7-oxo-9-(trifluoromethyl)-2,3-dihydropyrano[2,3-g][1,4]benzoxazine-2-carboxylate
SMILESCCOC(=O)C1CN(C)c2cc3oc(=O)cc(C(F)(F)F)c3cc2O1
InChIInChI=1S/C16H14F3NO5/c1-3-23-15(22)13-7-20(2)10-6-11-8(4-12(10)24-13)9(16(17,18)19)5-14(21)25-11/h4-6,13H,3,7H2,1-2H3
InChIKeyDJWZENWWJNHRAR-UHFFFAOYSA-N
XLogP2.57
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-methyl-7-oxo-9-(trifluoromethyl)-2,3-dihydropyrano[2,3-g][1,4]benzoxazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-7-oxo-9-(trifluoromethyl)-2,3-dihydropyrano[2,3-g][1,4]benzoxazine-2-carboxylate?
The IUPAC name of ethyl 4-methyl-7-oxo-9-(trifluoromethyl)-2,3-dihydropyrano[2,3-g][1,4]benzoxazine-2-carboxylate (CID 58939822) is ethyl 4-methyl-7-oxo-9-(trifluoromethyl)-2,3-dihydropyrano[2,3-g][1,4]benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 4-methyl-7-oxo-9-(trifluoromethyl)-2,3-dihydropyrano[2,3-g][1,4]benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 4-methyl-7-oxo-9-(trifluoromethyl)-2,3-dihydropyrano[2,3-g][1,4]benzoxazine-2-carboxylate is CCOC(=O)C1CN(C)c2cc3oc(=O)cc(C(F)(F)F)c3cc2O1.
What is the InChIKey of ethyl 4-methyl-7-oxo-9-(trifluoromethyl)-2,3-dihydropyrano[2,3-g][1,4]benzoxazine-2-carboxylate?
The InChIKey is DJWZENWWJNHRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO5/c1-3-23-15(22)13-7-20(2)10-6-11-8(4-12(10)24-13)9(16(17,18)19)5-14(21)25-11/h4-6,13H,3,7H2,1-2H3.
What are the key properties of ethyl 4-methyl-7-oxo-9-(trifluoromethyl)-2,3-dihydropyrano[2,3-g][1,4]benzoxazine-2-carboxylate?
ethyl 4-methyl-7-oxo-9-(trifluoromethyl)-2,3-dihydropyrano[2,3-g][1,4]benzoxazine-2-carboxylate has a molecular weight of 357.28 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-7-oxo-9-(trifluoromethyl)-2,3-dihydropyrano[2,3-g][1,4]benzoxazine-2-carboxylate is sourced from PubChem (CID 58939822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).