diethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]propanedioate

C27H27F2NO7 — CID 22118273

About diethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]propanedioate

diethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]propanedioate (PubChem CID 22118273) has the molecular formula C27H27F2NO7 and a molecular weight of 515.51 g/mol. Its IUPAC name is diethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]propanedioate
• PubChem CID: 22118273
• Molecular Formula: C27H27F2NO7
• Molecular Weight: 515.51 g/mol
• Exact Mass: 515.18
• IUPAC Name: diethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]propanedioate
• SMILES: CCOC(=O)C(C(=O)OCC)C1=C(c2ccccc2)C(=O)N(C(C)(C)C(=O)c2cc(F)cc(F)c2)CO1
• InChI: InChI=1S/C27H27F2NO7/c1-5-35-25(33)21(26(34)36-6-2)22-20(16-10-8-7-9-11-16)24(32)30(15-37-22)27(3,4)23(31)17-12-18(28)14-19(29)13-17/h7-14,21H,5-6,15H2,1-4H3
• InChIKey: SMYRMXPVRGEKJF-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 99.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.51
LogP ≤ 5	3.90
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 diethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]propanedioate?

The IUPAC name of diethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]propanedioate (CID 22118273) is diethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]propanedioate.

What is the SMILES notation for diethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]propanedioate?

The canonical SMILES for diethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C1=C(c2ccccc2)C(=O)N(C(C)(C)C(=O)c2cc(F)cc(F)c2)CO1.

What is the InChIKey of diethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]propanedioate?

The InChIKey is SMYRMXPVRGEKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2NO7/c1-5-35-25(33)21(26(34)36-6-2)22-20(16-10-8-7-9-11-16)24(32)30(15-37-22)27(3,4)23(31)17-12-18(28)14-19(29)13-17/h7-14,21H,5-6,15H2,1-4H3.

What are the key properties of diethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]propanedioate?

diethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]propanedioate has a molecular weight of 515.51 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]propanedioate is sourced from PubChem (CID 22118273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).