1-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C27H15ClF3NO5 — CID 5220141

About 1-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

1-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 5220141) has the molecular formula C27H15ClF3NO5 and a molecular weight of 525.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 5220141
• Molecular Formula: C27H15ClF3NO5
• Molecular Weight: 525.87 g/mol
• Exact Mass: 525.06
• IUPAC Name: 1-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• SMILES: O=C1C2C(c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)C2C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H15ClF3NO5/c28-15-10-8-13(9-11-15)21-19-20(26(37-21)22(33)17-6-1-2-7-18(17)23(26)34)25(36)32(24(19)35)16-5-3-4-14(12-16)27(29,30)31/h1-12,19-21H
• InChIKey: YPIINWIWFSQQES-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.87
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The IUPAC name of 1-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 5220141) is 1-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

What is the SMILES notation for 1-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The canonical SMILES for 1-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is O=C1C2C(c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)C2C(=O)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of 1-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The InChIKey is YPIINWIWFSQQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15ClF3NO5/c28-15-10-8-13(9-11-15)21-19-20(26(37-21)22(33)17-6-1-2-7-18(17)23(26)34)25(36)32(24(19)35)16-5-3-4-14(12-16)27(29,30)31/h1-12,19-21H.

What are the key properties of 1-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

1-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 525.87 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 5220141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).