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

C27H28N4O5 — CID 6314584

IUPAC(4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC
InChIInChI=1S/C27H28N4O5/c1-3-16-36-21-7-6-20(17-22(21)35-4-2)24-23(25(32)19-8-10-28-11-9-19)26(33)27(34)31(24)14-5-13-30-15-12-29-18-30/h3,6-12,15,17-18,24,32H,1,4-5,13-14,16H2,2H3/b25-23+
InChIKeyATYRWSROYMPCSR-WJTDDFOZSA-N
MW488.54 g/mol
LogP3.75
Rot. Bonds11

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

(4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 6314584) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is (4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
PubChem CID6314584
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name(4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC
InChIInChI=1S/C27H28N4O5/c1-3-16-36-21-7-6-20(17-22(21)35-4-2)24-23(25(32)19-8-10-28-11-9-19)26(33)27(34)31(24)14-5-13-30-15-12-29-18-30/h3,6-12,15,17-18,24,32H,1,4-5,13-14,16H2,2H3/b25-23+
InChIKeyATYRWSROYMPCSR-WJTDDFOZSA-N
XLogP3.75
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(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
5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 4630021
(4E,5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98375356
5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3416114
5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3412622
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98190197
5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5261238
5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3417250
5-(4-butoxy-3-ethoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 4632344
5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3659992
(4E,5R)-5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98376599
(5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 40905165

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 6314584) is (4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is C=CCOc1ccc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC.
What is the InChIKey of (4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is ATYRWSROYMPCSR-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-3-16-36-21-7-6-20(17-22(21)35-4-2)24-23(25(32)19-8-10-28-11-9-19)26(33)27(34)31(24)14-5-13-30-15-12-29-18-30/h3,6-12,15,17-18,24,32H,1,4-5,13-14,16H2,2H3/b25-23+.
What are the key properties of (4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
(4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 488.54 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6314584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).