[(2R,3S,5R)-3-(4-chlorobenzoyl)oxy-5-[2,4-dioxo-5-(trifluoromethyl)-1-pyridinyl]oxolan-2-yl]methyl 4-chlorobenzoate

C25H18Cl2F3NO7 — CID 161334237

About [(2R,3S,5R)-3-(4-chlorobenzoyl)oxy-5-[2,4-dioxo-5-(trifluoromethyl)-1-pyridinyl]oxolan-2-yl]methyl 4-chlorobenzoate

[(2R,3S,5R)-3-(4-chlorobenzoyl)oxy-5-[2,4-dioxo-5-(trifluoromethyl)-1-pyridinyl]oxolan-2-yl]methyl 4-chlorobenzoate (PubChem CID 161334237) has the molecular formula C25H18Cl2F3NO7 and a molecular weight of 572.32 g/mol. Its IUPAC name is [(2R,3S,5R)-3-(4-chlorobenzoyl)oxy-5-[2,4-dioxo-5-(trifluoromethyl)-1-pyridinyl]oxolan-2-yl]methyl 4-chlorobenzoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-3-(4-chlorobenzoyl)oxy-5-[2,4-dioxo-5-(trifluoromethyl)-1-pyridinyl]oxolan-2-yl]methyl 4-chlorobenzoate
• PubChem CID: 161334237
• Molecular Formula: C25H18Cl2F3NO7
• Molecular Weight: 572.32 g/mol
• Exact Mass: 571.04
• IUPAC Name: [(2R,3S,5R)-3-(4-chlorobenzoyl)oxy-5-[2,4-dioxo-5-(trifluoromethyl)-1-pyridinyl]oxolan-2-yl]methyl 4-chlorobenzoate
• SMILES: O=C1CC(=O)N([C@H]2C[C@H](OC(=O)c3ccc(Cl)cc3)[C@@H](COC(=O)c3ccc(Cl)cc3)O2)C=C1C(F)(F)F
• InChI: InChI=1S/C25H18Cl2F3NO7/c26-15-5-1-13(2-6-15)23(34)36-12-20-19(38-24(35)14-3-7-16(27)8-4-14)10-22(37-20)31-11-17(25(28,29)30)18(32)9-21(31)33/h1-8,11,19-20,22H,9-10,12H2/t19-,20+,22+/m0/s1
• InChIKey: JZULFLTZSMUBNB-TUNNFDKTSA-N
• XLogP: 4.74
• TPSA: 99.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.32
LogP ≤ 5	4.74
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 [(2R,3S,5R)-3-(4-chlorobenzoyl)oxy-5-[2,4-dioxo-5-(trifluoromethyl)-1-pyridinyl]oxolan-2-yl]methyl 4-chlorobenzoate?

The IUPAC name of [(2R,3S,5R)-3-(4-chlorobenzoyl)oxy-5-[2,4-dioxo-5-(trifluoromethyl)-1-pyridinyl]oxolan-2-yl]methyl 4-chlorobenzoate (CID 161334237) is [(2R,3S,5R)-3-(4-chlorobenzoyl)oxy-5-[2,4-dioxo-5-(trifluoromethyl)-1-pyridinyl]oxolan-2-yl]methyl 4-chlorobenzoate.

What is the SMILES notation for [(2R,3S,5R)-3-(4-chlorobenzoyl)oxy-5-[2,4-dioxo-5-(trifluoromethyl)-1-pyridinyl]oxolan-2-yl]methyl 4-chlorobenzoate?

The canonical SMILES for [(2R,3S,5R)-3-(4-chlorobenzoyl)oxy-5-[2,4-dioxo-5-(trifluoromethyl)-1-pyridinyl]oxolan-2-yl]methyl 4-chlorobenzoate is O=C1CC(=O)N([C@H]2C[C@H](OC(=O)c3ccc(Cl)cc3)[C@@H](COC(=O)c3ccc(Cl)cc3)O2)C=C1C(F)(F)F.

What is the InChIKey of [(2R,3S,5R)-3-(4-chlorobenzoyl)oxy-5-[2,4-dioxo-5-(trifluoromethyl)-1-pyridinyl]oxolan-2-yl]methyl 4-chlorobenzoate?

The InChIKey is JZULFLTZSMUBNB-TUNNFDKTSA-N. The full InChI is InChI=1S/C25H18Cl2F3NO7/c26-15-5-1-13(2-6-15)23(34)36-12-20-19(38-24(35)14-3-7-16(27)8-4-14)10-22(37-20)31-11-17(25(28,29)30)18(32)9-21(31)33/h1-8,11,19-20,22H,9-10,12H2/t19-,20+,22+/m0/s1.

What are the key properties of [(2R,3S,5R)-3-(4-chlorobenzoyl)oxy-5-[2,4-dioxo-5-(trifluoromethyl)-1-pyridinyl]oxolan-2-yl]methyl 4-chlorobenzoate?

[(2R,3S,5R)-3-(4-chlorobenzoyl)oxy-5-[2,4-dioxo-5-(trifluoromethyl)-1-pyridinyl]oxolan-2-yl]methyl 4-chlorobenzoate has a molecular weight of 572.32 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-3-(4-chlorobenzoyl)oxy-5-[2,4-dioxo-5-(trifluoromethyl)-1-pyridinyl]oxolan-2-yl]methyl 4-chlorobenzoate is sourced from PubChem (CID 161334237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).