3-[(2S)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium

C24H29N2O5+ — CID 7368435

IUPAC3-[(2S)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(O)cc2)c(C)c1
InChIInChI=1S/C24H28N2O5/c1-15-14-18(31-4)10-11-19(15)22(28)20-21(16-6-8-17(27)9-7-16)26(24(30)23(20)29)13-5-12-25(2)3/h6-11,14,21,27-28H,5,12-13H2,1-4H3/p+1/t21-/m0/s1
InChIKeyORKLHTJWZYYNHX-NRFANRHFSA-O
MW425.51 g/mol
LogP1.67
Rot. Bonds7

About 3-[(2S)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium

3-[(2S)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium (PubChem CID 7368435) has the molecular formula C24H29N2O5+ and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-[(2S)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(2S)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
PubChem CID7368435
Molecular FormulaC24H29N2O5+
Molecular Weight425.51 g/mol
Exact Mass425.21
IUPAC Name3-[(2S)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(O)cc2)c(C)c1
InChIInChI=1S/C24H28N2O5/c1-15-14-18(31-4)10-11-19(15)22(28)20-21(16-6-8-17(27)9-7-16)26(24(30)23(20)29)13-5-12-25(2)3/h6-11,14,21,27-28H,5,12-13H2,1-4H3/p+1/t21-/m0/s1
InChIKeyORKLHTJWZYYNHX-NRFANRHFSA-O
XLogP1.67
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.67
H-Bond Donors ≤ 53
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

3-[3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4757485
2-[(2R)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 7381066
2-[(2S,3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 6997397
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 1161518
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 5447939
2-[4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
CID 4757619
2-[(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
CID 6971935
3-[2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4757939
4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione
CID 3147683
5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 2917725
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1161341
(5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 27882748

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[(2S)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium (CID 7368435) is 3-[(2S)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[(2S)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[(2S)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium is COc1ccc(C(O)=C2C(=O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(O)cc2)c(C)c1.
What is the InChIKey of 3-[(2S)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The InChIKey is ORKLHTJWZYYNHX-NRFANRHFSA-O. The full InChI is InChI=1S/C24H28N2O5/c1-15-14-18(31-4)10-11-19(15)22(28)20-21(16-6-8-17(27)9-7-16)26(24(30)23(20)29)13-5-12-25(2)3/h6-11,14,21,27-28H,5,12-13H2,1-4H3/p+1/t21-/m0/s1.
What are the key properties of 3-[(2S)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
3-[(2S)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium has a molecular weight of 425.51 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 7368435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).