(3,4-dimethoxyphenyl)-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

C21H24N2O6 — CID 4578660

IUPAC(3,4-dimethoxyphenyl)-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
SMILESCOc1ccc(C([O-])=C2C(=O)C(=O)N(CC[NH+](C)C)C2c2ccco2)cc1OC
InChIInChI=1S/C21H24N2O6/c1-22(2)9-10-23-18(15-6-5-11-29-15)17(20(25)21(23)26)19(24)13-7-8-14(27-3)16(12-13)28-4/h5-8,11-12,18,24H,9-10H2,1-4H3
InChIKeyALJDVWXNULXVRM-UHFFFAOYSA-N
MW400.43 g/mol
LogP-0.33
Rot. Bonds7

About (3,4-dimethoxyphenyl)-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

(3,4-dimethoxyphenyl)-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 4578660) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
PubChem CID4578660
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name(3,4-dimethoxyphenyl)-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
SMILESCOc1ccc(C([O-])=C2C(=O)C(=O)N(CC[NH+](C)C)C2c2ccco2)cc1OC
InChIInChI=1S/C21H24N2O6/c1-22(2)9-10-23-18(15-6-5-11-29-15)17(20(25)21(23)26)19(24)13-7-8-14(27-3)16(12-13)28-4/h5-8,11-12,18,24H,9-10H2,1-4H3
InChIKeyALJDVWXNULXVRM-UHFFFAOYSA-N
XLogP-0.33
TPSA96.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4649619
(3-chloro-4-methoxyphenyl)-[1-[2-(dimethylazaniumyl)ethyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4537920
(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 6056892
(3,4-dimethoxyphenyl)-[2-(2,3-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 5201995
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108656408
(4-butoxy-3-methylphenyl)-[2-(3,4-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4046294
[2-(2,3-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 3355159
[1-[2-(diethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 3567570
[1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 4571970
(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate
CID 6177202
(3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4005911
[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 5114140

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The IUPAC name of (3,4-dimethoxyphenyl)-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 4578660) is (3,4-dimethoxyphenyl)-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The canonical SMILES for (3,4-dimethoxyphenyl)-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is COc1ccc(C([O-])=C2C(=O)C(=O)N(CC[NH+](C)C)C2c2ccco2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The InChIKey is ALJDVWXNULXVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-22(2)9-10-23-18(15-6-5-11-29-15)17(20(25)21(23)26)19(24)13-7-8-14(27-3)16(12-13)28-4/h5-8,11-12,18,24H,9-10H2,1-4H3.
What are the key properties of (3,4-dimethoxyphenyl)-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
(3,4-dimethoxyphenyl)-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 400.43 g/mol, XLogP of -0.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 4578660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).