(4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione

C27H28N3O6+ — CID 44663162

IUPAC(4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
SMILESCOc1cc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)ccc1O
InChIInChI=1S/C27H27N3O6/c1-16-12-19-13-18(5-7-21(19)36-16)25(32)23-24(17-4-6-20(31)22(14-17)35-2)30(27(34)26(23)33)10-3-9-29-11-8-28-15-29/h4-8,11,13-16,24H,3,9-10,12H2,1-2H3,(H2,31,32,33)/p+1
InChIKeyYJHLRIUMQURRES-UHFFFAOYSA-O
MW490.54 g/mol
LogP2.85
Rot. Bonds7

About (4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione

(4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione (PubChem CID 44663162) has the molecular formula C27H28N3O6+ and a molecular weight of 490.54 g/mol. Its IUPAC name is (4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
PubChem CID44663162
Molecular FormulaC27H28N3O6+
Molecular Weight490.54 g/mol
Exact Mass490.20
IUPAC Name(4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
SMILESCOc1cc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)ccc1O
InChIInChI=1S/C27H27N3O6/c1-16-12-19-13-18(5-7-21(19)36-16)25(32)23-24(17-4-6-20(31)22(14-17)35-2)30(27(34)26(23)33)10-3-9-29-11-8-28-15-29/h4-8,11,13-16,24H,3,9-10,12H2,1-2H3,(H2,31,32,33)/p+1
InChIKeyYJHLRIUMQURRES-UHFFFAOYSA-O
XLogP2.85
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 52.85
H-Bond Donors ≤ 53
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 3320897
(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 44660548
(4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6132263
5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 4977029
(4E)-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 44661091
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 44663407
[2-(3-ethoxy-4-hydroxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
CID 4977174
4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 4977566
(4Z)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 51047866
(5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 41032405
(4Z)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 51048041
5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4505201

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione (CID 44663162) is (4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione is COc1cc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)ccc1O.
What is the InChIKey of (4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione?
The InChIKey is YJHLRIUMQURRES-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H27N3O6/c1-16-12-19-13-18(5-7-21(19)36-16)25(32)23-24(17-4-6-20(31)22(14-17)35-2)30(27(34)26(23)33)10-3-9-29-11-8-28-15-29/h4-8,11,13-16,24H,3,9-10,12H2,1-2H3,(H2,31,32,33)/p+1.
What are the key properties of (4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione?
(4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione has a molecular weight of 490.54 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 44663162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).