(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-phenylpyrrolidine-2,3-dione

C28H33NO4 — CID 108640829

IUPAC(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-phenylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCC3)C2c2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C28H33NO4/c1-5-33-22-16-15-19(17-21(22)28(2,3)4)25(30)23-24(18-11-7-6-8-12-18)29(27(32)26(23)31)20-13-9-10-14-20/h6-8,11-12,15-17,20,24,30H,5,9-10,13-14H2,1-4H3/b25-23-
InChIKeyHEPBCCSBUWSNIL-BZZOAKBMSA-N
MW447.58 g/mol
LogP5.75
Rot. Bonds5

About (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-phenylpyrrolidine-2,3-dione

(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-phenylpyrrolidine-2,3-dione (PubChem CID 108640829) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-phenylpyrrolidine-2,3-dione
PubChem CID108640829
Molecular FormulaC28H33NO4
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC Name(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-phenylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCC3)C2c2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C28H33NO4/c1-5-33-22-16-15-19(17-21(22)28(2,3)4)25(30)23-24(18-11-7-6-8-12-18)29(27(32)26(23)31)20-13-9-10-14-20/h6-8,11-12,15-17,20,24,30H,5,9-10,13-14H2,1-4H3/b25-23-
InChIKeyHEPBCCSBUWSNIL-BZZOAKBMSA-N
XLogP5.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.75
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-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 108639781
(4Z)-1-butyl-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640433
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638412
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108646043
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640596
(4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108636942
(4Z)-1-cyclopentyl-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108616069
(4Z)-1-cyclohexyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617343
(4Z)-1-cyclohexyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108596586
(4Z)-1-cyclopentyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631728
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-phenylpyrrolidine-2,3-dione
CID 108640237
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108677625

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-phenylpyrrolidine-2,3-dione (CID 108640829) is (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-phenylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCC3)C2c2ccccc2)cc1C(C)(C)C.
What is the InChIKey of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-phenylpyrrolidine-2,3-dione?
The InChIKey is HEPBCCSBUWSNIL-BZZOAKBMSA-N. The full InChI is InChI=1S/C28H33NO4/c1-5-33-22-16-15-19(17-21(22)28(2,3)4)25(30)23-24(18-11-7-6-8-12-18)29(27(32)26(23)31)20-13-9-10-14-20/h6-8,11-12,15-17,20,24,30H,5,9-10,13-14H2,1-4H3/b25-23-.
What are the key properties of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-phenylpyrrolidine-2,3-dione?
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-phenylpyrrolidine-2,3-dione has a molecular weight of 447.58 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108640829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).