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

C28H18F3NO5 — CID 3746085

IUPAC1-(2-methylphenyl)-5-[4-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCc1ccccc1C1OC2(C(=O)c3ccccc3C2=O)C2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)C12
InChIInChI=1S/C28H18F3NO5/c1-14-6-2-3-7-17(14)22-20-21(27(37-22)23(33)18-8-4-5-9-19(18)24(27)34)26(36)32(25(20)35)16-12-10-15(11-13-16)28(29,30)31/h2-13,20-22H,1H3
InChIKeyAWOHXJAXTOIZGJ-UHFFFAOYSA-N
MW505.45 g/mol
LogP4.71
Rot. Bonds2

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

1-(2-methylphenyl)-5-[4-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 3746085) has the molecular formula C28H18F3NO5 and a molecular weight of 505.45 g/mol. Its IUPAC name is 1-(2-methylphenyl)-5-[4-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

Compound Name1-(2-methylphenyl)-5-[4-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID3746085
Molecular FormulaC28H18F3NO5
Molecular Weight505.45 g/mol
Exact Mass505.11
IUPAC Name1-(2-methylphenyl)-5-[4-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCc1ccccc1C1OC2(C(=O)c3ccccc3C2=O)C2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)C12
InChIInChI=1S/C28H18F3NO5/c1-14-6-2-3-7-17(14)22-20-21(27(37-22)23(33)18-8-4-5-9-19(18)24(27)34)26(36)32(25(20)35)16-12-10-15(11-13-16)28(29,30)31/h2-13,20-22H,1H3
InChIKeyAWOHXJAXTOIZGJ-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-(2-methylphenyl)-5-[4-(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-(2-methylphenyl)-5-[4-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 3746085) is 1-(2-methylphenyl)-5-[4-(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-(2-methylphenyl)-5-[4-(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-(2-methylphenyl)-5-[4-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is Cc1ccccc1C1OC2(C(=O)c3ccccc3C2=O)C2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)C12.
What is the InChIKey of 1-(2-methylphenyl)-5-[4-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is AWOHXJAXTOIZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F3NO5/c1-14-6-2-3-7-17(14)22-20-21(27(37-22)23(33)18-8-4-5-9-19(18)24(27)34)26(36)32(25(20)35)16-12-10-15(11-13-16)28(29,30)31/h2-13,20-22H,1H3.
What are the key properties of 1-(2-methylphenyl)-5-[4-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
1-(2-methylphenyl)-5-[4-(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-(2-methylphenyl)-5-[4-(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 3746085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).