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

C28H18F3NO5 — CID 2890685

IUPAC1-(4-methylphenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCc1ccc(C2OC3(C(=O)c4ccccc4C3=O)C3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C23)cc1
InChIInChI=1S/C28H18F3NO5/c1-14-10-12-15(13-11-14)22-20-21(27(37-22)23(33)16-6-2-3-7-17(16)24(27)34)26(36)32(25(20)35)19-9-5-4-8-18(19)28(29,30)31/h2-13,20-22H,1H3
InChIKeyJJFVBYQYOZEZDB-UHFFFAOYSA-N
MW505.45 g/mol
LogP4.71
Rot. Bonds2

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

1-(4-methylphenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 2890685) has the molecular formula C28H18F3NO5 and a molecular weight of 505.45 g/mol. Its IUPAC name is 1-(4-methylphenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

Compound Name1-(4-methylphenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID2890685
Molecular FormulaC28H18F3NO5
Molecular Weight505.45 g/mol
Exact Mass505.11
IUPAC Name1-(4-methylphenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCc1ccc(C2OC3(C(=O)c4ccccc4C3=O)C3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C23)cc1
InChIInChI=1S/C28H18F3NO5/c1-14-10-12-15(13-11-14)22-20-21(27(37-22)23(33)16-6-2-3-7-17(16)24(27)34)26(36)32(25(20)35)19-9-5-4-8-18(19)28(29,30)31/h2-13,20-22H,1H3
InChIKeyJJFVBYQYOZEZDB-UHFFFAOYSA-N
XLogP4.71
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-5-[2-(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-methylphenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 2890685) is 1-(4-methylphenyl)-5-[2-(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-methylphenyl)-5-[2-(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-methylphenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is Cc1ccc(C2OC3(C(=O)c4ccccc4C3=O)C3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C23)cc1.
What is the InChIKey of 1-(4-methylphenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is JJFVBYQYOZEZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F3NO5/c1-14-10-12-15(13-11-14)22-20-21(27(37-22)23(33)16-6-2-3-7-17(16)24(27)34)26(36)32(25(20)35)19-9-5-4-8-18(19)28(29,30)31/h2-13,20-22H,1H3.
What are the key properties of 1-(4-methylphenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
1-(4-methylphenyl)-5-[2-(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 505.45 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-5-[2-(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 2890685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).