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

C27H14Cl2F3NO5 — CID 98109171

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

(1R,3aR,6aS)-1-(2,4-dichlorophenyl)-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 98109171) has the molecular formula C27H14Cl2F3NO5 and a molecular weight of 560.31 g/mol. Its IUPAC name is (1R,3aR,6aS)-1-(2,4-dichlorophenyl)-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: (1R,3aR,6aS)-1-(2,4-dichlorophenyl)-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 98109171
• Molecular Formula: C27H14Cl2F3NO5
• Molecular Weight: 560.31 g/mol
• Exact Mass: 559.02
• IUPAC Name: (1R,3aR,6aS)-1-(2,4-dichlorophenyl)-5-[3-(trifluoromethyl)phenyl]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)N1c1cccc(C(F)(F)F)c1)C1(O[C@H]2c2ccc(Cl)cc2Cl)C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C27H14Cl2F3NO5/c28-13-8-9-17(18(29)11-13)21-19-20(26(38-21)22(34)15-6-1-2-7-16(15)23(26)35)25(37)33(24(19)36)14-5-3-4-12(10-14)27(30,31)32/h1-11,19-21H/t19-,20-,21-/m0/s1
• InChIKey: QDQSFUMAWCMQIU-ACRUOGEOSA-N
• XLogP: 5.71
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.31
LogP ≤ 5	5.71
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)-1-(2,4-dichlorophenyl)-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 (1R,3aR,6aS)-1-(2,4-dichlorophenyl)-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 98109171) is (1R,3aR,6aS)-1-(2,4-dichlorophenyl)-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 (1R,3aR,6aS)-1-(2,4-dichlorophenyl)-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 (1R,3aR,6aS)-1-(2,4-dichlorophenyl)-5-[3-(trifluoromethyl)phenyl]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)N1c1cccc(C(F)(F)F)c1)C1(O[C@H]2c2ccc(Cl)cc2Cl)C(=O)c2ccccc2C1=O.

What is the InChIKey of (1R,3aR,6aS)-1-(2,4-dichlorophenyl)-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 QDQSFUMAWCMQIU-ACRUOGEOSA-N. The full InChI is InChI=1S/C27H14Cl2F3NO5/c28-13-8-9-17(18(29)11-13)21-19-20(26(38-21)22(34)15-6-1-2-7-16(15)23(26)35)25(37)33(24(19)36)14-5-3-4-12(10-14)27(30,31)32/h1-11,19-21H/t19-,20-,21-/m0/s1.

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

(1R,3aR,6aS)-1-(2,4-dichlorophenyl)-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 560.31 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,6aS)-1-(2,4-dichlorophenyl)-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 98109171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).