(1R,3aR,6aS)-5-(4-chlorophenyl)-1-(2,4-difluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C26H14ClF2NO5 — CID 6581678

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

(1R,3aR,6aS)-5-(4-chlorophenyl)-1-(2,4-difluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 6581678) has the molecular formula C26H14ClF2NO5 and a molecular weight of 493.85 g/mol. Its IUPAC name is (1R,3aR,6aS)-5-(4-chlorophenyl)-1-(2,4-difluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

• Compound Name: (1R,3aR,6aS)-5-(4-chlorophenyl)-1-(2,4-difluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 6581678
• Molecular Formula: C26H14ClF2NO5
• Molecular Weight: 493.85 g/mol
• Exact Mass: 493.05
• IUPAC Name: (1R,3aR,6aS)-5-(4-chlorophenyl)-1-(2,4-difluorophenyl)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](C(=O)N1c1ccc(Cl)cc1)C1(O[C@H]2c2ccc(F)cc2F)C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C26H14ClF2NO5/c27-12-5-8-14(9-6-12)30-24(33)19-20(25(30)34)26(22(31)15-3-1-2-4-16(15)23(26)32)35-21(19)17-10-7-13(28)11-18(17)29/h1-11,19-21H/t19-,20-,21-/m0/s1
• InChIKey: OQEPCWVNTPCEDO-ACRUOGEOSA-N
• XLogP: 4.31
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.85
LogP ≤ 5	4.31
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 (1R,3aR,6aS)-5-(4-chlorophenyl)-1-(2,4-difluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The IUPAC name of (1R,3aR,6aS)-5-(4-chlorophenyl)-1-(2,4-difluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 6581678) is (1R,3aR,6aS)-5-(4-chlorophenyl)-1-(2,4-difluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

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

The canonical SMILES for (1R,3aR,6aS)-5-(4-chlorophenyl)-1-(2,4-difluorophenyl)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](C(=O)N1c1ccc(Cl)cc1)C1(O[C@H]2c2ccc(F)cc2F)C(=O)c2ccccc2C1=O.

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

The InChIKey is OQEPCWVNTPCEDO-ACRUOGEOSA-N. The full InChI is InChI=1S/C26H14ClF2NO5/c27-12-5-8-14(9-6-12)30-24(33)19-20(25(30)34)26(22(31)15-3-1-2-4-16(15)23(26)32)35-21(19)17-10-7-13(28)11-18(17)29/h1-11,19-21H/t19-,20-,21-/m0/s1.

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

(1R,3aR,6aS)-5-(4-chlorophenyl)-1-(2,4-difluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 493.85 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,6aS)-5-(4-chlorophenyl)-1-(2,4-difluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 6581678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).