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

C26H28N3O6+ — CID 5133971

IUPAC5-(2,5-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
SMILESCOc1cccc(C(O)=C2C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2cc(OC)ccc2OC)c1
InChIInChI=1S/C26H27N3O6/c1-33-18-7-4-6-17(14-18)24(30)22-23(20-15-19(34-2)8-9-21(20)35-3)29(26(32)25(22)31)12-5-11-28-13-10-27-16-28/h4,6-10,13-16,23H,5,11-12H2,1-3H3,(H,30,31)/p+1
InChIKeyDETDUKGNUMHRLD-UHFFFAOYSA-O
MW478.53 g/mol
LogP2.84
Rot. Bonds9

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

5-(2,5-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione (PubChem CID 5133971) has the molecular formula C26H28N3O6+ and a molecular weight of 478.53 g/mol. Its IUPAC name is 5-(2,5-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(2,5-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
PubChem CID5133971
Molecular FormulaC26H28N3O6+
Molecular Weight478.53 g/mol
Exact Mass478.20
IUPAC Name5-(2,5-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
SMILESCOc1cccc(C(O)=C2C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2cc(OC)ccc2OC)c1
InChIInChI=1S/C26H27N3O6/c1-33-18-7-4-6-17(14-18)24(30)22-23(20-15-19(34-2)8-9-21(20)35-3)29(26(32)25(22)31)12-5-11-28-13-10-27-16-28/h4,6-10,13-16,23H,5,11-12H2,1-3H3,(H,30,31)/p+1
InChIKeyDETDUKGNUMHRLD-UHFFFAOYSA-O
XLogP2.84
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.84
H-Bond Donors ≤ 52
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'}

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Related Compounds

(4E)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 6259178
4-[(4-fluorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4004651
(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 44656739
(4E)-1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 18828421
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 44657072
(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
4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4757336
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 44655534
3-[(2S)-3-[hydroxy-(3-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 7447791
(4E)-1-butyl-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 44866231
(5R)-1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1043372
(4Z)-5-(2,5-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6165826

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione?
The IUPAC name of 5-(2,5-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione (CID 5133971) is 5-(2,5-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(2,5-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione?
The canonical SMILES for 5-(2,5-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione is COc1cccc(C(O)=C2C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2cc(OC)ccc2OC)c1.
What is the InChIKey of 5-(2,5-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione?
The InChIKey is DETDUKGNUMHRLD-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27N3O6/c1-33-18-7-4-6-17(14-18)24(30)22-23(20-15-19(34-2)8-9-21(20)35-3)29(26(32)25(22)31)12-5-11-28-13-10-27-16-28/h4,6-10,13-16,23H,5,11-12H2,1-3H3,(H,30,31)/p+1.
What are the key properties of 5-(2,5-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione?
5-(2,5-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione has a molecular weight of 478.53 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 5133971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).