4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C29H26N4O4 — CID 5189957

IUPAC4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCn2ccnc2)C(c2ccc(OCc3ccccc3)cc2)C1=C(O)c1ccncc1
InChIInChI=1S/C29H26N4O4/c34-27(23-11-13-30-14-12-23)25-26(33(29(36)28(25)35)17-4-16-32-18-15-31-20-32)22-7-9-24(10-8-22)37-19-21-5-2-1-3-6-21/h1-3,5-15,18,20,26,34H,4,16-17,19H2
InChIKeyJMJCWBNKWPBQBN-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.37
Rot. Bonds9

About 4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 5189957) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is 4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID5189957
Molecular FormulaC29H26N4O4
Molecular Weight494.55 g/mol
Exact Mass494.20
IUPAC Name4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCn2ccnc2)C(c2ccc(OCc3ccccc3)cc2)C1=C(O)c1ccncc1
InChIInChI=1S/C29H26N4O4/c34-27(23-11-13-30-14-12-23)25-26(33(29(36)28(25)35)17-4-16-32-18-15-31-20-32)22-7-9-24(10-8-22)37-19-21-5-2-1-3-6-21/h1-3,5-15,18,20,26,34H,4,16-17,19H2
InChIKeyJMJCWBNKWPBQBN-UHFFFAOYSA-N
XLogP4.37
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98387126
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 45031232
(4E,5R)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98344280
(4E,5S)-5-(4-chlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98352646
(4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98349291
(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 1155695
4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 3750512
4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 5189952
(4E)-5-(4-bromophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6191402
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6279788
4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 4698189
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 5346828

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 5189957) is 4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCCn2ccnc2)C(c2ccc(OCc3ccccc3)cc2)C1=C(O)c1ccncc1.
What is the InChIKey of 4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is JMJCWBNKWPBQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4/c34-27(23-11-13-30-14-12-23)25-26(33(29(36)28(25)35)17-4-16-32-18-15-31-20-32)22-7-9-24(10-8-22)37-19-21-5-2-1-3-6-21/h1-3,5-15,18,20,26,34H,4,16-17,19H2.
What are the key properties of 4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 494.55 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5189957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).