(4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

C28H24F3NO4 — CID 108685352

IUPAC(4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESCc1ccccc1C1/C(=C(\O)c2cccc(OC(C)C)c2)C(=O)C(=O)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H24F3NO4/c1-16(2)36-21-9-6-8-18(15-21)25(33)23-24(22-10-5-4-7-17(22)3)32(27(35)26(23)34)20-13-11-19(12-14-20)28(29,30)31/h4-16,24,33H,1-3H3/b25-23+
InChIKeyNVGHLWMEVUJWHS-WJTDDFOZSA-N
MW495.50 g/mol
LogP6.43
Rot. Bonds5

About (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 108685352) has the molecular formula C28H24F3NO4 and a molecular weight of 495.50 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
PubChem CID108685352
Molecular FormulaC28H24F3NO4
Molecular Weight495.50 g/mol
Exact Mass495.17
IUPAC Name(4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESCc1ccccc1C1/C(=C(\O)c2cccc(OC(C)C)c2)C(=O)C(=O)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H24F3NO4/c1-16(2)36-21-9-6-8-18(15-21)25(33)23-24(22-10-5-4-7-17(22)3)32(27(35)26(23)34)20-13-11-19(12-14-20)28(29,30)31/h4-16,24,33H,1-3H3/b25-23+
InChIKeyNVGHLWMEVUJWHS-WJTDDFOZSA-N
XLogP6.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108650994
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108680747
(4E)-5-(4-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108679369
(4Z)-1-(4-bromophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678504
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108685398
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639536
2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108718346
(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108651009
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679712
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108680746
(4E)-1-(4-ethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578941
ethyl 4-[(3E)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108685091

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 108685352) is (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is Cc1ccccc1C1/C(=C(\O)c2cccc(OC(C)C)c2)C(=O)C(=O)N1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is NVGHLWMEVUJWHS-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H24F3NO4/c1-16(2)36-21-9-6-8-18(15-21)25(33)23-24(22-10-5-4-7-17(22)3)32(27(35)26(23)34)20-13-11-19(12-14-20)28(29,30)31/h4-16,24,33H,1-3H3/b25-23+.
What are the key properties of (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 495.50 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108685352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).