2-[4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium

C26H33N2O7+ — CID 4757619

IUPAC2-[4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)C2c2cc(OC)c(OC)c(OC)c2)c(C)c1
InChIInChI=1S/C26H32N2O7/c1-15-12-17(32-4)8-9-18(15)23(29)21-22(28(11-10-27(2)3)26(31)24(21)30)16-13-19(33-5)25(35-7)20(14-16)34-6/h8-9,12-14,22,29H,10-11H2,1-7H3/p+1
InChIKeyDPTPPOREDBLYLP-UHFFFAOYSA-O
MW485.56 g/mol
LogP1.60
Rot. Bonds9

About 2-[4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium

2-[4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium (PubChem CID 4757619) has the molecular formula C26H33N2O7+ and a molecular weight of 485.56 g/mol. Its IUPAC name is 2-[4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
PubChem CID4757619
Molecular FormulaC26H33N2O7+
Molecular Weight485.56 g/mol
Exact Mass485.23
IUPAC Name2-[4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)C2c2cc(OC)c(OC)c(OC)c2)c(C)c1
InChIInChI=1S/C26H32N2O7/c1-15-12-17(32-4)8-9-18(15)23(29)21-22(28(11-10-27(2)3)26(31)24(21)30)16-13-19(33-5)25(35-7)20(14-16)34-6/h8-9,12-14,22,29H,10-11H2,1-7H3/p+1
InChIKeyDPTPPOREDBLYLP-UHFFFAOYSA-O
XLogP1.60
TPSA98.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
CID 6971935
(5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 41073458
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
3-[3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4757485
3-[(2S)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 7368435
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702636
2-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 4115570
diethyl-[2-[(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium
CID 7409162
(4E,5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 98351989
(4E,5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 5447915
(4E)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 6013170

Frequently Asked Questions

What is the IUPAC name of 2-[4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium (CID 4757619) is 2-[4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium is COc1ccc(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)C2c2cc(OC)c(OC)c(OC)c2)c(C)c1.
What is the InChIKey of 2-[4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium?
The InChIKey is DPTPPOREDBLYLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H32N2O7/c1-15-12-17(32-4)8-9-18(15)23(29)21-22(28(11-10-27(2)3)26(31)24(21)30)16-13-19(33-5)25(35-7)20(14-16)34-6/h8-9,12-14,22,29H,10-11H2,1-7H3/p+1.
What are the key properties of 2-[4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium?
2-[4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium has a molecular weight of 485.56 g/mol, XLogP of 1.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 4757619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).