2-[(2R)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium

C24H29N2O5+ — CID 7519059

IUPAC2-[(2R)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
SMILESCC(C)Oc1ccc(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C24H28N2O5/c1-15(2)31-19-11-7-17(8-12-19)22(28)20-21(16-5-9-18(27)10-6-16)26(14-13-25(3)4)24(30)23(20)29/h5-12,15,21,27-28H,13-14H2,1-4H3/p+1/t21-/m1/s1
InChIKeySHDMWGKQOLEQBA-OAQYLSRUSA-O
MW425.51 g/mol
LogP1.75
Rot. Bonds7

About 2-[(2R)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium

2-[(2R)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium (PubChem CID 7519059) has the molecular formula C24H29N2O5+ and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[(2R)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(2R)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
PubChem CID7519059
Molecular FormulaC24H29N2O5+
Molecular Weight425.51 g/mol
Exact Mass425.21
IUPAC Name2-[(2R)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
SMILESCC(C)Oc1ccc(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C24H28N2O5/c1-15(2)31-19-11-7-17(8-12-19)22(28)20-21(16-5-9-18(27)10-6-16)26(14-13-25(3)4)24(30)23(20)29/h5-12,15,21,27-28H,13-14H2,1-4H3/p+1/t21-/m1/s1
InChIKeySHDMWGKQOLEQBA-OAQYLSRUSA-O
XLogP1.75
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 ≤ 51.75
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

2-[(2R)-2-(4-fluorophenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 6997711
(5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7530016
2-[(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium
CID 6996885
[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 5134816
2-[(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium
CID 7109818
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 28747546
[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 4663852
(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6389955
5-(4-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3802394
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621378
2-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 6971676
(4Z)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108636266

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[(2R)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium (CID 7519059) is 2-[(2R)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(2R)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[(2R)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium is CC(C)Oc1ccc(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(O)cc2)cc1.
What is the InChIKey of 2-[(2R)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium?
The InChIKey is SHDMWGKQOLEQBA-OAQYLSRUSA-O. The full InChI is InChI=1S/C24H28N2O5/c1-15(2)31-19-11-7-17(8-12-19)22(28)20-21(16-5-9-18(27)10-6-16)26(14-13-25(3)4)24(30)23(20)29/h5-12,15,21,27-28H,13-14H2,1-4H3/p+1/t21-/m1/s1.
What are the key properties of 2-[(2R)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium?
2-[(2R)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium has a molecular weight of 425.51 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 7519059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).