(1S,3aS,6aS)-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C26H14Cl2FNO5 — CID 98173871

About (1S,3aS,6aS)-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

(1S,3aS,6aS)-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 98173871) has the molecular formula C26H14Cl2FNO5 and a molecular weight of 510.30 g/mol. Its IUPAC name is (1S,3aS,6aS)-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

• Compound Name: (1S,3aS,6aS)-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 98173871
• Molecular Formula: C26H14Cl2FNO5
• Molecular Weight: 510.30 g/mol
• Exact Mass: 509.02
• IUPAC Name: (1S,3aS,6aS)-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• SMILES: O=C1[C@@H]2[C@@H](c3ccc(F)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H14Cl2FNO5/c27-17-10-9-14(11-18(17)28)30-24(33)19-20(25(30)34)26(35-21(19)12-5-7-13(29)8-6-12)22(31)15-3-1-2-4-16(15)23(26)32/h1-11,19-21H/t19-,20+,21+/m0/s1
• InChIKey: NDKOWKXNCQBBAV-PWRODBHTSA-N
• XLogP: 4.83
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.30
LogP ≤ 5	4.83
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 (1S,3aS,6aS)-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The IUPAC name of (1S,3aS,6aS)-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 98173871) is (1S,3aS,6aS)-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

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

The canonical SMILES for (1S,3aS,6aS)-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is O=C1[C@@H]2[C@@H](c3ccc(F)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1.

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

The InChIKey is NDKOWKXNCQBBAV-PWRODBHTSA-N. The full InChI is InChI=1S/C26H14Cl2FNO5/c27-17-10-9-14(11-18(17)28)30-24(33)19-20(25(30)34)26(35-21(19)12-5-7-13(29)8-6-12)22(31)15-3-1-2-4-16(15)23(26)32/h1-11,19-21H/t19-,20+,21+/m0/s1.

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

(1S,3aS,6aS)-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 510.30 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aS,6aS)-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 98173871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).