(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate

C26H32N2O5 — CID 6238136

IUPAC(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
SMILESCOc1ccccc1C1/C(=C(\[O-])c2ccc(OCC(C)C)cc2)C(=O)C(=O)N1CC[NH+](C)C
InChIInChI=1S/C26H32N2O5/c1-17(2)16-33-19-12-10-18(11-13-19)24(29)22-23(20-8-6-7-9-21(20)32-5)28(15-14-27(3)4)26(31)25(22)30/h6-13,17,23,29H,14-16H2,1-5H3/b24-22+
InChIKeyVYQDRAIIYCMUDG-ZNTNEXAZSA-N
MW452.55 g/mol
LogP1.10
Rot. Bonds9

About (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate

(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate (PubChem CID 6238136) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate.

Molecular Properties

Compound Name(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
PubChem CID6238136
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
SMILESCOc1ccccc1C1/C(=C(\[O-])c2ccc(OCC(C)C)cc2)C(=O)C(=O)N1CC[NH+](C)C
InChIInChI=1S/C26H32N2O5/c1-17(2)16-33-19-12-10-18(11-13-19)24(29)22-23(20-8-6-7-9-21(20)32-5)28(15-14-27(3)4)26(31)25(22)30/h6-13,17,23,29H,14-16H2,1-5H3/b24-22+
InChIKeyVYQDRAIIYCMUDG-ZNTNEXAZSA-N
XLogP1.10
TPSA83.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 51.10
H-Bond Donors ≤ 51
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

(4-butoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4918041
[2-(2-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 4917553
[1-[2-(diethylazaniumyl)ethyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 4920189
[1-[2-(dimethylazaniumyl)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 4978778
[1-[3-(dimethylazaniumyl)propyl]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 4920448
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 28950687
(E)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 6238197
(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
CID 6230477
[2-(2,3-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 3355159
[2-(2,5-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate
CID 3532378
(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate
CID 6177202
[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 5252978

Frequently Asked Questions

What is the IUPAC name of (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate?
The IUPAC name of (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate (CID 6238136) is (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate.
What is the SMILES notation for (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate?
The canonical SMILES for (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate is COc1ccccc1C1/C(=C(\[O-])c2ccc(OCC(C)C)cc2)C(=O)C(=O)N1CC[NH+](C)C.
What is the InChIKey of (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate?
The InChIKey is VYQDRAIIYCMUDG-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-17(2)16-33-19-12-10-18(11-13-19)24(29)22-23(20-8-6-7-9-21(20)32-5)28(15-14-27(3)4)26(31)25(22)30/h6-13,17,23,29H,14-16H2,1-5H3/b24-22+.
What are the key properties of (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate?
(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate has a molecular weight of 452.55 g/mol, XLogP of 1.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate is sourced from PubChem (CID 6238136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).