methyl 3-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate

C22H22ClF3N2O6 — CID 150072224

About methyl 3-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate

methyl 3-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate (PubChem CID 150072224) has the molecular formula C22H22ClF3N2O6 and a molecular weight of 502.87 g/mol. Its IUPAC name is methyl 3-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate
• PubChem CID: 150072224
• Molecular Formula: C22H22ClF3N2O6
• Molecular Weight: 502.87 g/mol
• Exact Mass: 502.11
• IUPAC Name: methyl 3-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate
• SMILES: COC(=O)c1c(-c2cccc(C(=O)OC(C)(C)C)c2Cl)noc1/C(=C/N(C)C)C(=O)C(F)(F)F
• InChI: InChI=1S/C22H22ClF3N2O6/c1-21(2,3)33-19(30)12-9-7-8-11(15(12)23)16-14(20(31)32-6)17(34-27-16)13(10-28(4)5)18(29)22(24,25)26/h7-10H,1-6H3/b13-10-
• InChIKey: DPNGRLCXKJUKOJ-RAXLEYEMSA-N
• XLogP: 4.77
• TPSA: 98.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.87
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate?

The IUPAC name of methyl 3-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate (CID 150072224) is methyl 3-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate.

What is the SMILES notation for methyl 3-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate?

The canonical SMILES for methyl 3-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate is COC(=O)c1c(-c2cccc(C(=O)OC(C)(C)C)c2Cl)noc1/C(=C/N(C)C)C(=O)C(F)(F)F.

What is the InChIKey of methyl 3-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate?

The InChIKey is DPNGRLCXKJUKOJ-RAXLEYEMSA-N. The full InChI is InChI=1S/C22H22ClF3N2O6/c1-21(2,3)33-19(30)12-9-7-8-11(15(12)23)16-14(20(31)32-6)17(34-27-16)13(10-28(4)5)18(29)22(24,25)26/h7-10H,1-6H3/b13-10-.

What are the key properties of methyl 3-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate?

methyl 3-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate has a molecular weight of 502.87 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 150072224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).