5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione

C27H27N2O6+ — CID 4757831

IUPAC5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2cccc(OC)c2OC)c(C)c1
InChIInChI=1S/C27H26N2O6/c1-16-13-18(33-2)10-11-19(16)24(30)22-23(20-8-5-9-21(34-3)26(20)35-4)29(27(32)25(22)31)15-17-7-6-12-28-14-17/h5-14,23,30H,15H2,1-4H3/p+1
InChIKeyOGNBIQFFDQFXLB-UHFFFAOYSA-O
MW475.52 g/mol
LogP3.46
Rot. Bonds7

About 5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione

5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 4757831) has the molecular formula C27H27N2O6+ and a molecular weight of 475.52 g/mol. Its IUPAC name is 5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID4757831
Molecular FormulaC27H27N2O6+
Molecular Weight475.52 g/mol
Exact Mass475.19
IUPAC Name5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2cccc(OC)c2OC)c(C)c1
InChIInChI=1S/C27H26N2O6/c1-16-13-18(33-2)10-11-19(16)24(30)22-23(20-8-5-9-21(34-3)26(20)35-4)29(27(32)25(22)31)15-17-7-6-12-28-14-17/h5-14,23,30H,15H2,1-4H3/p+1
InChIKeyOGNBIQFFDQFXLB-UHFFFAOYSA-O
XLogP3.46
TPSA99.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.46
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

(5R)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 1161368
(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1162010
(5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 40838648
(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1161974
(E)-[2-(2,3-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
CID 6230154
4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 3147689
(4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698036
(4E,5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 98377945
(4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108579715
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 5447911
(E)-(4-butoxy-2-methylphenyl)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methanolate
CID 6145059
(E)-[2-(4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
CID 6298807

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione (CID 4757831) is 5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2cccc(OC)c2OC)c(C)c1.
What is the InChIKey of 5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is OGNBIQFFDQFXLB-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H26N2O6/c1-16-13-18(33-2)10-11-19(16)24(30)22-23(20-8-5-9-21(34-3)26(20)35-4)29(27(32)25(22)31)15-17-7-6-12-28-14-17/h5-14,23,30H,15H2,1-4H3/p+1.
What are the key properties of 5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione?
5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 475.52 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4757831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).