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

C24H21ClF3N3O6 — CID 131709498

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

ethyl 3-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate (PubChem CID 131709498) has the molecular formula C24H21ClF3N3O6 and a molecular weight of 539.89 g/mol. Its IUPAC name is ethyl 3-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate
• PubChem CID: 131709498
• Molecular Formula: C24H21ClF3N3O6
• Molecular Weight: 539.89 g/mol
• Exact Mass: 539.11
• IUPAC Name: ethyl 3-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-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(C(C)c2cccc(C(F)(F)F)c2Cl)C1=O
• InChI: InChI=1S/C24H21ClF3N3O6/c1-4-36-21(33)15-11-30(13-8-9-17-18(10-13)37-23(35)29(17)3)22(34)31(20(15)32)12(2)14-6-5-7-16(19(14)25)24(26,27)28/h5-10,12,15H,4,11H2,1-3H3
• InChIKey: HSCYJTQHQCLTTF-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 102.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.89
LogP ≤ 5	4.51
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-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate?

The IUPAC name of ethyl 3-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate (CID 131709498) is ethyl 3-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-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-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate?

The canonical SMILES for ethyl 3-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-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(C(C)c2cccc(C(F)(F)F)c2Cl)C1=O.

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

The InChIKey is HSCYJTQHQCLTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3O6/c1-4-36-21(33)15-11-30(13-8-9-17-18(10-13)37-23(35)29(17)3)22(34)31(20(15)32)12(2)14-6-5-7-16(19(14)25)24(26,27)28/h5-10,12,15H,4,11H2,1-3H3.

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

ethyl 3-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate has a molecular weight of 539.89 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 131709498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).