ethyl 3-[[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]propanoate

C23H21ClF4N2O6 — CID 67852265

About ethyl 3-[[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]propanoate

ethyl 3-[[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]propanoate (PubChem CID 67852265) has the molecular formula C23H21ClF4N2O6 and a molecular weight of 532.87 g/mol. Its IUPAC name is ethyl 3-[[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]propanoate
• PubChem CID: 67852265
• Molecular Formula: C23H21ClF4N2O6
• Molecular Weight: 532.87 g/mol
• Exact Mass: 532.10
• IUPAC Name: ethyl 3-[[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C1(C)Oc2cc(Oc3c(F)cc(C(F)(F)F)cc3Cl)ccc2N(C)C1=O
• InChI: InChI=1S/C23H21ClF4N2O6/c1-4-34-18(31)7-8-29-20(32)22(2)21(33)30(3)16-6-5-13(11-17(16)36-22)35-19-14(24)9-12(10-15(19)25)23(26,27)28/h5-6,9-11H,4,7-8H2,1-3H3,(H,29,32)
• InChIKey: FTTMKGKSJSOPPH-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.87
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]propanoate?

The IUPAC name of ethyl 3-[[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]propanoate (CID 67852265) is ethyl 3-[[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)C1(C)Oc2cc(Oc3c(F)cc(C(F)(F)F)cc3Cl)ccc2N(C)C1=O.

What is the InChIKey of ethyl 3-[[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]propanoate?

The InChIKey is FTTMKGKSJSOPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF4N2O6/c1-4-34-18(31)7-8-29-20(32)22(2)21(33)30(3)16-6-5-13(11-17(16)36-22)35-19-14(24)9-12(10-15(19)25)23(26,27)28/h5-6,9-11H,4,7-8H2,1-3H3,(H,29,32).

What are the key properties of ethyl 3-[[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]propanoate?

ethyl 3-[[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]propanoate has a molecular weight of 532.87 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 67852265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).