methyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carboxylate

C19H15ClF3NO5 — CID 19008590

IUPACmethyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)C1(C)Oc2cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc2N(C)C1=O
InChIInChI=1S/C19H15ClF3NO5/c1-18(17(26)27-3)16(25)24(2)13-6-5-11(9-15(13)29-18)28-14-7-4-10(8-12(14)20)19(21,22)23/h4-9H,1-3H3
InChIKeyLCZDXWJTVDEUBE-UHFFFAOYSA-N
MW429.78 g/mol
LogP4.44
Rot. Bonds3

About methyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carboxylate

methyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carboxylate (PubChem CID 19008590) has the molecular formula C19H15ClF3NO5 and a molecular weight of 429.78 g/mol. Its IUPAC name is methyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carboxylate
PubChem CID19008590
Molecular FormulaC19H15ClF3NO5
Molecular Weight429.78 g/mol
Exact Mass429.06
IUPAC Namemethyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)C1(C)Oc2cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc2N(C)C1=O
InChIInChI=1S/C19H15ClF3NO5/c1-18(17(26)27-3)16(25)24(2)13-6-5-11(9-15(13)29-18)28-14-7-4-10(8-12(14)20)19(21,22)23/h4-9H,1-3H3
InChIKeyLCZDXWJTVDEUBE-UHFFFAOYSA-N
XLogP4.44
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.78
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carboxylate (CID 19008590) is methyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carboxylate is COC(=O)C1(C)Oc2cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc2N(C)C1=O.
What is the InChIKey of methyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carboxylate?
The InChIKey is LCZDXWJTVDEUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3NO5/c1-18(17(26)27-3)16(25)24(2)13-6-5-11(9-15(13)29-18)28-14-7-4-10(8-12(14)20)19(21,22)23/h4-9H,1-3H3.
What are the key properties of methyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carboxylate?
methyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carboxylate has a molecular weight of 429.78 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 19008590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).