[7-methyl-3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] 2-methylprop-2-enoate

C14H12F3NO4 — CID 4030924

IUPAC[7-methyl-3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(F)(F)F)Oc2cc(C)ccc2NC1=O
InChIInChI=1S/C14H12F3NO4/c1-7(2)11(19)22-13(14(15,16)17)12(20)18-9-5-4-8(3)6-10(9)21-13/h4-6H,1H2,2-3H3,(H,18,20)
InChIKeyPSEOZXIJUNTMJP-UHFFFAOYSA-N
MW315.25 g/mol
LogP2.70
Rot. Bonds2

About [7-methyl-3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] 2-methylprop-2-enoate

[7-methyl-3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] 2-methylprop-2-enoate (PubChem CID 4030924) has the molecular formula C14H12F3NO4 and a molecular weight of 315.25 g/mol. Its IUPAC name is [7-methyl-3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[7-methyl-3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] 2-methylprop-2-enoate
PubChem CID4030924
Molecular FormulaC14H12F3NO4
Molecular Weight315.25 g/mol
Exact Mass315.07
IUPAC Name[7-methyl-3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(F)(F)F)Oc2cc(C)ccc2NC1=O
InChIInChI=1S/C14H12F3NO4/c1-7(2)11(19)22-13(14(15,16)17)12(20)18-9-5-4-8(3)6-10(9)21-13/h4-6H,1H2,2-3H3,(H,18,20)
InChIKeyPSEOZXIJUNTMJP-UHFFFAOYSA-N
XLogP2.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-methyl-3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [7-methyl-3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] 2-methylprop-2-enoate (CID 4030924) is [7-methyl-3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [7-methyl-3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [7-methyl-3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C(F)(F)F)Oc2cc(C)ccc2NC1=O.
What is the InChIKey of [7-methyl-3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] 2-methylprop-2-enoate?
The InChIKey is PSEOZXIJUNTMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO4/c1-7(2)11(19)22-13(14(15,16)17)12(20)18-9-5-4-8(3)6-10(9)21-13/h4-6H,1H2,2-3H3,(H,18,20).
What are the key properties of [7-methyl-3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] 2-methylprop-2-enoate?
[7-methyl-3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] 2-methylprop-2-enoate has a molecular weight of 315.25 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methyl-3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 4030924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).