ditert-butyl 2-[2-[4-[(4-fluorooxan-4-yl)methoxy]phenyl]-2-oxoethyl]-2-[2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioate

C35H41F4N3O8 — CID 118425911

About ditert-butyl 2-[2-[4-[(4-fluorooxan-4-yl)methoxy]phenyl]-2-oxoethyl]-2-[2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioate

ditert-butyl 2-[2-[4-[(4-fluorooxan-4-yl)methoxy]phenyl]-2-oxoethyl]-2-[2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioate (PubChem CID 118425911) has the molecular formula C35H41F4N3O8 and a molecular weight of 707.72 g/mol. Its IUPAC name is ditert-butyl 2-[2-[4-[(4-fluorooxan-4-yl)methoxy]phenyl]-2-oxoethyl]-2-[2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioate.

Molecular Properties

• Compound Name: ditert-butyl 2-[2-[4-[(4-fluorooxan-4-yl)methoxy]phenyl]-2-oxoethyl]-2-[2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioate
• PubChem CID: 118425911
• Molecular Formula: C35H41F4N3O8
• Molecular Weight: 707.72 g/mol
• Exact Mass: 707.28
• IUPAC Name: ditert-butyl 2-[2-[4-[(4-fluorooxan-4-yl)methoxy]phenyl]-2-oxoethyl]-2-[2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioate
• SMILES: CC(C)(C)OC(=O)C(CCn1nnc2ccc(C(F)(F)F)cc2c1=O)(CC(=O)c1ccc(OCC2(F)CCOCC2)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H41F4N3O8/c1-31(2,3)49-29(45)34(30(46)50-32(4,5)6,13-16-42-28(44)25-19-23(35(37,38)39)9-12-26(25)40-41-42)20-27(43)22-7-10-24(11-8-22)48-21-33(36)14-17-47-18-15-33/h7-12,19H,13-18,20-21H2,1-6H3
• InChIKey: OJZQAVHIDNYWDW-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 135.91 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.72
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[2-[4-[(4-fluorooxan-4-yl)methoxy]phenyl]-2-oxoethyl]-2-[2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioate?

The IUPAC name of ditert-butyl 2-[2-[4-[(4-fluorooxan-4-yl)methoxy]phenyl]-2-oxoethyl]-2-[2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioate (CID 118425911) is ditert-butyl 2-[2-[4-[(4-fluorooxan-4-yl)methoxy]phenyl]-2-oxoethyl]-2-[2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioate.

What is the SMILES notation for ditert-butyl 2-[2-[4-[(4-fluorooxan-4-yl)methoxy]phenyl]-2-oxoethyl]-2-[2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioate?

The canonical SMILES for ditert-butyl 2-[2-[4-[(4-fluorooxan-4-yl)methoxy]phenyl]-2-oxoethyl]-2-[2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioate is CC(C)(C)OC(=O)C(CCn1nnc2ccc(C(F)(F)F)cc2c1=O)(CC(=O)c1ccc(OCC2(F)CCOCC2)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl 2-[2-[4-[(4-fluorooxan-4-yl)methoxy]phenyl]-2-oxoethyl]-2-[2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioate?

The InChIKey is OJZQAVHIDNYWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F4N3O8/c1-31(2,3)49-29(45)34(30(46)50-32(4,5)6,13-16-42-28(44)25-19-23(35(37,38)39)9-12-26(25)40-41-42)20-27(43)22-7-10-24(11-8-22)48-21-33(36)14-17-47-18-15-33/h7-12,19H,13-18,20-21H2,1-6H3.

What are the key properties of ditert-butyl 2-[2-[4-[(4-fluorooxan-4-yl)methoxy]phenyl]-2-oxoethyl]-2-[2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioate?

ditert-butyl 2-[2-[4-[(4-fluorooxan-4-yl)methoxy]phenyl]-2-oxoethyl]-2-[2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioate has a molecular weight of 707.72 g/mol, XLogP of 6.04, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[2-[4-[(4-fluorooxan-4-yl)methoxy]phenyl]-2-oxoethyl]-2-[2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioate is sourced from PubChem (CID 118425911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).