methyl 4-[(3R,3aR,6aS)-2-(4-chlorophenyl)-4,6-dioxo-3-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate

C26H18ClF3N2O5 — CID 98171773

About methyl 4-[(3R,3aR,6aS)-2-(4-chlorophenyl)-4,6-dioxo-3-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate

methyl 4-[(3R,3aR,6aS)-2-(4-chlorophenyl)-4,6-dioxo-3-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate (PubChem CID 98171773) has the molecular formula C26H18ClF3N2O5 and a molecular weight of 530.89 g/mol. Its IUPAC name is methyl 4-[(3R,3aR,6aS)-2-(4-chlorophenyl)-4,6-dioxo-3-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(3R,3aR,6aS)-2-(4-chlorophenyl)-4,6-dioxo-3-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
• PubChem CID: 98171773
• Molecular Formula: C26H18ClF3N2O5
• Molecular Weight: 530.89 g/mol
• Exact Mass: 530.09
• IUPAC Name: methyl 4-[(3R,3aR,6aS)-2-(4-chlorophenyl)-4,6-dioxo-3-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
• SMILES: COC(=O)c1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccc(Cl)cc4)[C@H]3c3ccc(C(F)(F)F)cc3)C2=O)cc1
• InChI: InChI=1S/C26H18ClF3N2O5/c1-36-25(35)15-4-10-18(11-5-15)31-23(33)20-21(14-2-6-16(7-3-14)26(28,29)30)32(37-22(20)24(31)34)19-12-8-17(27)9-13-19/h2-13,20-22H,1H3/t20-,21+,22+/m1/s1
• InChIKey: BVHGOJINBRCZKA-FSSWDIPSSA-N
• XLogP: 5.20
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.89
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R,3aR,6aS)-2-(4-chlorophenyl)-4,6-dioxo-3-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?

The IUPAC name of methyl 4-[(3R,3aR,6aS)-2-(4-chlorophenyl)-4,6-dioxo-3-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate (CID 98171773) is methyl 4-[(3R,3aR,6aS)-2-(4-chlorophenyl)-4,6-dioxo-3-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate.

What is the SMILES notation for methyl 4-[(3R,3aR,6aS)-2-(4-chlorophenyl)-4,6-dioxo-3-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?

The canonical SMILES for methyl 4-[(3R,3aR,6aS)-2-(4-chlorophenyl)-4,6-dioxo-3-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate is COC(=O)c1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccc(Cl)cc4)[C@H]3c3ccc(C(F)(F)F)cc3)C2=O)cc1.

What is the InChIKey of methyl 4-[(3R,3aR,6aS)-2-(4-chlorophenyl)-4,6-dioxo-3-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?

The InChIKey is BVHGOJINBRCZKA-FSSWDIPSSA-N. The full InChI is InChI=1S/C26H18ClF3N2O5/c1-36-25(35)15-4-10-18(11-5-15)31-23(33)20-21(14-2-6-16(7-3-14)26(28,29)30)32(37-22(20)24(31)34)19-12-8-17(27)9-13-19/h2-13,20-22H,1H3/t20-,21+,22+/m1/s1.

What are the key properties of methyl 4-[(3R,3aR,6aS)-2-(4-chlorophenyl)-4,6-dioxo-3-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?

methyl 4-[(3R,3aR,6aS)-2-(4-chlorophenyl)-4,6-dioxo-3-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate has a molecular weight of 530.89 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3R,3aR,6aS)-2-(4-chlorophenyl)-4,6-dioxo-3-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate is sourced from PubChem (CID 98171773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).