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

C25H23N2O5+ — CID 4758611

IUPAC4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2ccc(O)cc2)cc1C
InChIInChI=1S/C25H22N2O5/c1-15-12-18(7-10-20(15)32-2)23(29)21-22(17-5-8-19(28)9-6-17)27(25(31)24(21)30)14-16-4-3-11-26-13-16/h3-13,22,28-29H,14H2,1-2H3/p+1
InChIKeyCLXIVSHFSZNIQP-UHFFFAOYSA-O
MW431.47 g/mol
LogP3.15
Rot. Bonds5

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

4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 4758611) has the molecular formula C25H23N2O5+ and a molecular weight of 431.47 g/mol. Its IUPAC name is 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID4758611
Molecular FormulaC25H23N2O5+
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Name4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2ccc(O)cc2)cc1C
InChIInChI=1S/C25H22N2O5/c1-15-12-18(7-10-20(15)32-2)23(29)21-22(17-5-8-19(28)9-6-17)27(25(31)24(21)30)14-16-4-3-11-26-13-16/h3-13,22,28-29H,14H2,1-2H3/p+1
InChIKeyCLXIVSHFSZNIQP-UHFFFAOYSA-O
XLogP3.15
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583304
[2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 4288399
(E)-[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 6279637
4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-1-ium-3-yl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
CID 4758850
(E)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 6068555
4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
CID 4054157
(E)-[2-(4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
CID 6298807
(4E,5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5437459
(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5448875
(4E,5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5448874
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639908
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594255

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione (CID 4758611) is 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2ccc(O)cc2)cc1C.
What is the InChIKey of 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is CLXIVSHFSZNIQP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H22N2O5/c1-15-12-18(7-10-20(15)32-2)23(29)21-22(17-5-8-19(28)9-6-17)27(25(31)24(21)30)14-16-4-3-11-26-13-16/h3-13,22,28-29H,14H2,1-2H3/p+1.
What are the key properties of 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione?
4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 431.47 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4758611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).