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

C27H15ClF3NO5 — CID 99724955

IUPAC(1R,3aS,6aR)-1-(2-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESO=C1[C@H]2[C@H](c3ccccc3Cl)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccccc1C(F)(F)F
InChIInChI=1S/C27H15ClF3NO5/c28-17-11-5-3-9-15(17)21-19-20(26(37-21)22(33)13-7-1-2-8-14(13)23(26)34)25(36)32(24(19)35)18-12-6-4-10-16(18)27(29,30)31/h1-12,19-21H/t19-,20-,21+/m1/s1
InChIKeyPAEZAUXQWQKQKJ-NJYVYQBISA-N
MW525.87 g/mol
LogP5.05
Rot. Bonds2

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

(1R,3aS,6aR)-1-(2-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 99724955) has the molecular formula C27H15ClF3NO5 and a molecular weight of 525.87 g/mol. Its IUPAC name is (1R,3aS,6aR)-1-(2-chlorophenyl)-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 Name(1R,3aS,6aR)-1-(2-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID99724955
Molecular FormulaC27H15ClF3NO5
Molecular Weight525.87 g/mol
Exact Mass525.06
IUPAC Name(1R,3aS,6aR)-1-(2-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESO=C1[C@H]2[C@H](c3ccccc3Cl)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccccc1C(F)(F)F
InChIInChI=1S/C27H15ClF3NO5/c28-17-11-5-3-9-15(17)21-19-20(26(37-21)22(33)13-7-1-2-8-14(13)23(26)34)25(36)32(24(19)35)18-12-6-4-10-16(18)27(29,30)31/h1-12,19-21H/t19-,20-,21+/m1/s1
InChIKeyPAEZAUXQWQKQKJ-NJYVYQBISA-N
XLogP5.05
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.87
LogP ≤ 55.05
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 (1R,3aS,6aR)-1-(2-chlorophenyl)-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 (1R,3aS,6aR)-1-(2-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 99724955) is (1R,3aS,6aR)-1-(2-chlorophenyl)-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 (1R,3aS,6aR)-1-(2-chlorophenyl)-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 (1R,3aS,6aR)-1-(2-chlorophenyl)-5-[2-(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](c3ccccc3Cl)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccccc1C(F)(F)F.
What is the InChIKey of (1R,3aS,6aR)-1-(2-chlorophenyl)-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 PAEZAUXQWQKQKJ-NJYVYQBISA-N. The full InChI is InChI=1S/C27H15ClF3NO5/c28-17-11-5-3-9-15(17)21-19-20(26(37-21)22(33)13-7-1-2-8-14(13)23(26)34)25(36)32(24(19)35)18-12-6-4-10-16(18)27(29,30)31/h1-12,19-21H/t19-,20-,21+/m1/s1.
What are the key properties of (1R,3aS,6aR)-1-(2-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
(1R,3aS,6aR)-1-(2-chlorophenyl)-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 525.87 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,6aR)-1-(2-chlorophenyl)-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 99724955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).