4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

C28H31N3O4 — CID 4628474

IUPAC4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
SMILESCC(C)CCOc1cccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)c1
InChIInChI=1S/C28H31N3O4/c1-20(2)12-17-35-23-11-6-10-22(18-23)25-24(26(32)21-8-4-3-5-9-21)27(33)28(34)31(25)15-7-14-30-16-13-29-19-30/h3-6,8-11,13,16,18-20,25,32H,7,12,14-15,17H2,1-2H3
InChIKeyZWAKYBGBLWEBQF-UHFFFAOYSA-N
MW473.57 g/mol
LogP4.82
Rot. Bonds10

About 4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 4628474) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID4628474
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
SMILESCC(C)CCOc1cccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)c1
InChIInChI=1S/C28H31N3O4/c1-20(2)12-17-35-23-11-6-10-22(18-23)25-24(26(32)21-8-4-3-5-9-21)27(33)28(34)31(25)15-7-14-30-16-13-29-19-30/h3-6,8-11,13,16,18-20,25,32H,7,12,14-15,17H2,1-2H3
InChIKeyZWAKYBGBLWEBQF-UHFFFAOYSA-N
XLogP4.82
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 98323158
(4E)-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6168027
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
CID 4678266
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 6119613
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 98377210
4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 3364371
(4E)-5-(3-butoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6170508
4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
CID 4704342
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6170949
(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 1155695
(4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6314714
(4E)-4-[hydroxy(phenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6168372

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (CID 4628474) is 4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is CC(C)CCOc1cccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)c1.
What is the InChIKey of 4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is ZWAKYBGBLWEBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-20(2)12-17-35-23-11-6-10-22(18-23)25-24(26(32)21-8-4-3-5-9-21)27(33)28(34)31(25)15-7-14-30-16-13-29-19-30/h3-6,8-11,13,16,18-20,25,32H,7,12,14-15,17H2,1-2H3.
What are the key properties of 4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?
4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 473.57 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 4628474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).