dipropan-2-yl 2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-oxo-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]propanedioate

C33H33F3N4O7 — CID 144936494

About dipropan-2-yl 2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-oxo-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]propanedioate

dipropan-2-yl 2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-oxo-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]propanedioate (PubChem CID 144936494) has the molecular formula C33H33F3N4O7 and a molecular weight of 654.64 g/mol. Its IUPAC name is dipropan-2-yl 2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-oxo-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]propanedioate.

Molecular Properties

• Compound Name: dipropan-2-yl 2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-oxo-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]propanedioate
• PubChem CID: 144936494
• Molecular Formula: C33H33F3N4O7
• Molecular Weight: 654.64 g/mol
• Exact Mass: 654.23
• IUPAC Name: dipropan-2-yl 2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-oxo-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]propanedioate
• SMILES: CC(C)OC(=O)C(CCn1nnc2ccccc2c1=O)(CC(=O)c1ccc(OCc2ccc(C(F)(F)F)nc2)cc1)C(=O)OC(C)C
• InChI: InChI=1S/C33H33F3N4O7/c1-20(2)46-30(43)32(31(44)47-21(3)4,15-16-40-29(42)25-7-5-6-8-26(25)38-39-40)17-27(41)23-10-12-24(13-11-23)45-19-22-9-14-28(37-18-22)33(34,35)36/h5-14,18,20-21H,15-17,19H2,1-4H3
• InChIKey: MGOMINOGUDJASE-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 139.57 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.64
LogP ≤ 5	5.34
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 dipropan-2-yl 2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-oxo-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]propanedioate?

The IUPAC name of dipropan-2-yl 2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-oxo-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]propanedioate (CID 144936494) is dipropan-2-yl 2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-oxo-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]propanedioate.

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

The canonical SMILES for dipropan-2-yl 2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-oxo-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]propanedioate is CC(C)OC(=O)C(CCn1nnc2ccccc2c1=O)(CC(=O)c1ccc(OCc2ccc(C(F)(F)F)nc2)cc1)C(=O)OC(C)C.

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

The InChIKey is MGOMINOGUDJASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N4O7/c1-20(2)46-30(43)32(31(44)47-21(3)4,15-16-40-29(42)25-7-5-6-8-26(25)38-39-40)17-27(41)23-10-12-24(13-11-23)45-19-22-9-14-28(37-18-22)33(34,35)36/h5-14,18,20-21H,15-17,19H2,1-4H3.

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

dipropan-2-yl 2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-oxo-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]propanedioate has a molecular weight of 654.64 g/mol, XLogP of 5.34, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dipropan-2-yl 2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-oxo-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]propanedioate is sourced from PubChem (CID 144936494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).