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

C27H29N3O4 — CID 98377210

IUPAC(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1
InChIInChI=1S/C27H29N3O4/c1-3-16-34-22-7-4-6-21(17-22)24-23(25(31)20-10-8-19(2)9-11-20)26(32)27(33)30(24)14-5-13-29-15-12-28-18-29/h4,6-12,15,17-18,24,31H,3,5,13-14,16H2,1-2H3/b25-23+/t24-/m1/s1
InChIKeyYWABCPCIKAKSQJ-SBXHHDGASA-N
MW459.55 g/mol
LogP4.49
Rot. Bonds9

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

(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98377210) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
PubChem CID98377210
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1
InChIInChI=1S/C27H29N3O4/c1-3-16-34-22-7-4-6-21(17-22)24-23(25(31)20-10-8-19(2)9-11-20)26(32)27(33)30(24)14-5-13-29-15-12-28-18-29/h4,6-12,15,17-18,24,31H,3,5,13-14,16H2,1-2H3/b25-23+/t24-/m1/s1
InChIKeyYWABCPCIKAKSQJ-SBXHHDGASA-N
XLogP4.49
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.49
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)-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)-5-(3-butoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6170508
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6170949
(4E)-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6168027
(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
4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 3364371
5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3412622
4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
CID 4628474
5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3359856
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108611934
5-(4-tert-butylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3359858

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 98377210) is (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1.
What is the InChIKey of (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is YWABCPCIKAKSQJ-SBXHHDGASA-N. The full InChI is InChI=1S/C27H29N3O4/c1-3-16-34-22-7-4-6-21(17-22)24-23(25(31)20-10-8-19(2)9-11-20)26(32)27(33)30(24)14-5-13-29-15-12-28-18-29/h4,6-12,15,17-18,24,31H,3,5,13-14,16H2,1-2H3/b25-23+/t24-/m1/s1.
What are the key properties of (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 459.55 g/mol, XLogP of 4.49, 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-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98377210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).