(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

C27H27N3O4 — CID 98190147

IUPAC(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1
InChIInChI=1S/C27H27N3O4/c1-3-17-34-22-11-9-20(10-12-22)24-23(25(31)21-7-5-19(2)6-8-21)26(32)27(33)30(24)15-4-14-29-16-13-28-18-29/h3,5-13,16,18,24,31H,1,4,14-15,17H2,2H3/b25-23+/t24-/m1/s1
InChIKeyHNNNEXFRIDWOIT-SBXHHDGASA-N
MW457.53 g/mol
LogP4.27
Rot. Bonds9

About (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98190147) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
PubChem CID98190147
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1
InChIInChI=1S/C27H27N3O4/c1-3-17-34-22-11-9-20(10-12-22)24-23(25(31)21-7-5-19(2)6-8-21)26(32)27(33)30(24)15-4-14-29-16-13-28-18-29/h3,5-13,16,18,24,31H,1,4,14-15,17H2,2H3/b25-23+/t24-/m1/s1
InChIKeyHNNNEXFRIDWOIT-SBXHHDGASA-N
XLogP4.27
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.27
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 40914876
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98190197
(5S)-5-(4-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 40845534
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6279788
(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5447682
(4E,5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98189296
(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40846399
(4E,5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98387126
4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3354592
(4E)-5-(3-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6023782
4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 2908340
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1125614

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 98190147) is (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1.
What is the InChIKey of (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is HNNNEXFRIDWOIT-SBXHHDGASA-N. The full InChI is InChI=1S/C27H27N3O4/c1-3-17-34-22-11-9-20(10-12-22)24-23(25(31)21-7-5-19(2)6-8-21)26(32)27(33)30(24)15-4-14-29-16-13-28-18-29/h3,5-13,16,18,24,31H,1,4,14-15,17H2,2H3/b25-23+/t24-/m1/s1.
What are the key properties of (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 457.53 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98190147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).