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

C26H32N2O7 — CID 5201995

IUPAC(3,4-dimethoxyphenyl)-[2-(2,3-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
SMILESCOc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2cccc(OC)c2OC)cc1OC
InChIInChI=1S/C26H32N2O7/c1-27(2)13-8-14-28-22(17-9-7-10-19(33-4)25(17)35-6)21(24(30)26(28)31)23(29)16-11-12-18(32-3)20(15-16)34-5/h7,9-12,15,22,29H,8,13-14H2,1-6H3
InChIKeyXKWZYKRVJXQWRO-UHFFFAOYSA-N
MW484.55 g/mol
LogP0.48
Rot. Bonds10

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

(3,4-dimethoxyphenyl)-[2-(2,3-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 5201995) has the molecular formula C26H32N2O7 and a molecular weight of 484.55 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[2-(2,3-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[2-(2,3-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
PubChem CID5201995
Molecular FormulaC26H32N2O7
Molecular Weight484.55 g/mol
Exact Mass484.22
IUPAC Name(3,4-dimethoxyphenyl)-[2-(2,3-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
SMILESCOc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2cccc(OC)c2OC)cc1OC
InChIInChI=1S/C26H32N2O7/c1-27(2)13-8-14-28-22(17-9-7-10-19(33-4)25(17)35-6)21(24(30)26(28)31)23(29)16-11-12-18(32-3)20(15-16)34-5/h7,9-12,15,22,29H,8,13-14H2,1-6H3
InChIKeyXKWZYKRVJXQWRO-UHFFFAOYSA-N
XLogP0.48
TPSA101.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 50.48
H-Bond Donors ≤ 51
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-(2,3-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 3355159
(4-butoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4918041
[2-(2,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 4005610
(4-bromophenyl)-[2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3909105
(3,4-dimethoxyphenyl)-[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4578660
[2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 5134030
[1-[2-(diethylazaniumyl)ethyl]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 5040574
(E)-[2-(2,3-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 6040632
(4-bromophenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3296547
(3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate
CID 4687850
(3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3423175
[1-[3-(dimethylazaniumyl)propyl]-2-(2-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
CID 3946989

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[2-(2,3-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The IUPAC name of (3,4-dimethoxyphenyl)-[2-(2,3-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 5201995) is (3,4-dimethoxyphenyl)-[2-(2,3-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[2-(2,3-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The canonical SMILES for (3,4-dimethoxyphenyl)-[2-(2,3-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate is COc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2cccc(OC)c2OC)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[2-(2,3-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The InChIKey is XKWZYKRVJXQWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O7/c1-27(2)13-8-14-28-22(17-9-7-10-19(33-4)25(17)35-6)21(24(30)26(28)31)23(29)16-11-12-18(32-3)20(15-16)34-5/h7,9-12,15,22,29H,8,13-14H2,1-6H3.
What are the key properties of (3,4-dimethoxyphenyl)-[2-(2,3-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?
(3,4-dimethoxyphenyl)-[2-(2,3-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 484.55 g/mol, XLogP of 0.48, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[2-(2,3-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 5201995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).