ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate

C23H19ClF3N3O6 — CID 131709320

About ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate

ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate (PubChem CID 131709320) has the molecular formula C23H19ClF3N3O6 and a molecular weight of 525.87 g/mol. Its IUPAC name is ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate
• PubChem CID: 131709320
• Molecular Formula: C23H19ClF3N3O6
• Molecular Weight: 525.87 g/mol
• Exact Mass: 525.09
• IUPAC Name: ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate
• SMILES: CCOC(=O)C1CN(c2ccc3c(c2)oc(=O)n3C)C(=O)N(Cc2cccc(C(F)(F)F)c2Cl)C1=O
• InChI: InChI=1S/C23H19ClF3N3O6/c1-3-35-20(32)14-11-29(13-7-8-16-17(9-13)36-22(34)28(16)2)21(33)30(19(14)31)10-12-5-4-6-15(18(12)24)23(25,26)27/h4-9,14H,3,10-11H2,1-2H3
• InChIKey: BFFGTLPYGKXPFX-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 102.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.87
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate?

The IUPAC name of ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate (CID 131709320) is ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate.

What is the SMILES notation for ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate?

The canonical SMILES for ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate is CCOC(=O)C1CN(c2ccc3c(c2)oc(=O)n3C)C(=O)N(Cc2cccc(C(F)(F)F)c2Cl)C1=O.

What is the InChIKey of ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate?

The InChIKey is BFFGTLPYGKXPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O6/c1-3-35-20(32)14-11-29(13-7-8-16-17(9-13)36-22(34)28(16)2)21(33)30(19(14)31)10-12-5-4-6-15(18(12)24)23(25,26)27/h4-9,14H,3,10-11H2,1-2H3.

What are the key properties of ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate?

ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate has a molecular weight of 525.87 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 131709320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).