(4E)-5-(3-butoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

C27H28FN3O4 — CID 6170508

IUPAC(4E)-5-(3-butoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESCCCCOc1cccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1
InChIInChI=1S/C27H28FN3O4/c1-2-3-16-35-22-7-4-6-20(17-22)24-23(25(32)19-8-10-21(28)11-9-19)26(33)27(34)31(24)14-5-13-30-15-12-29-18-30/h4,6-12,15,17-18,24,32H,2-3,5,13-14,16H2,1H3/b25-23+
InChIKeyWNVVNJQDQCSBGI-WJTDDFOZSA-N
MW477.54 g/mol
LogP4.71
Rot. Bonds10

About (4E)-5-(3-butoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

(4E)-5-(3-butoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 6170508) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is (4E)-5-(3-butoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3-butoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
PubChem CID6170508
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC Name(4E)-5-(3-butoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESCCCCOc1cccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1
InChIInChI=1S/C27H28FN3O4/c1-2-3-16-35-22-7-4-6-20(17-22)24-23(25(32)19-8-10-21(28)11-9-19)26(33)27(34)31(24)14-5-13-30-15-12-29-18-30/h4,6-12,15,17-18,24,32H,2-3,5,13-14,16H2,1H3/b25-23+
InChIKeyWNVVNJQDQCSBGI-WJTDDFOZSA-N
XLogP4.71
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6170949
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 6119613
(4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 98323158
(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
(5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 40845859
(5R)-5-(4-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 40845857
(4E)-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6168027
4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 3365905
4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
CID 4628474
(4E)-5-(3-butoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6170424
(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 41030838

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3-butoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3-butoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 6170508) is (4E)-5-(3-butoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3-butoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3-butoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is CCCCOc1cccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1.
What is the InChIKey of (4E)-5-(3-butoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is WNVVNJQDQCSBGI-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H28FN3O4/c1-2-3-16-35-22-7-4-6-20(17-22)24-23(25(32)19-8-10-21(28)11-9-19)26(33)27(34)31(24)14-5-13-30-15-12-29-18-30/h4,6-12,15,17-18,24,32H,2-3,5,13-14,16H2,1H3/b25-23+.
What are the key properties of (4E)-5-(3-butoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
(4E)-5-(3-butoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 477.54 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3-butoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6170508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).