[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate

C27H34N2O6 — CID 4567020

IUPAC[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
SMILESCCOc1ccc(C2C(=C([O-])c3ccc(OC)cc3C)C(=O)C(=O)N2CCC[NH+](C)C)cc1OC
InChIInChI=1S/C27H34N2O6/c1-7-35-21-12-9-18(16-22(21)34-6)24-23(25(30)20-11-10-19(33-5)15-17(20)2)26(31)27(32)29(24)14-8-13-28(3)4/h9-12,15-16,24,30H,7-8,13-14H2,1-6H3
InChIKeyKCRRLPNTUGBACH-UHFFFAOYSA-N
MW482.58 g/mol
LogP1.17
Rot. Bonds10

About [1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate

[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate (PubChem CID 4567020) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is [1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate.

Molecular Properties

Compound Name[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
PubChem CID4567020
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
SMILESCCOc1ccc(C2C(=C([O-])c3ccc(OC)cc3C)C(=O)C(=O)N2CCC[NH+](C)C)cc1OC
InChIInChI=1S/C27H34N2O6/c1-7-35-21-12-9-18(16-22(21)34-6)24-23(25(30)20-11-10-19(33-5)15-17(20)2)26(31)27(32)29(24)14-8-13-28(3)4/h9-12,15-16,24,30H,7-8,13-14H2,1-6H3
InChIKeyKCRRLPNTUGBACH-UHFFFAOYSA-N
XLogP1.17
TPSA92.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 51.17
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

[1-[3-(dimethylazaniumyl)propyl]-2-(2-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
CID 3946989
(4-bromophenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3296547
(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate
CID 6177202
[1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 4571970
(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate
CID 6273526
[2-(3,4-diethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 5091940
[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate
CID 3978103
[1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
CID 5094547
(3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3423175
(4-chlorophenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4599959
[1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 5202758
[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate
CID 4032263

Frequently Asked Questions

What is the IUPAC name of [1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate?
The IUPAC name of [1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate (CID 4567020) is [1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate.
What is the SMILES notation for [1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate?
The canonical SMILES for [1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate is CCOc1ccc(C2C(=C([O-])c3ccc(OC)cc3C)C(=O)C(=O)N2CCC[NH+](C)C)cc1OC.
What is the InChIKey of [1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate?
The InChIKey is KCRRLPNTUGBACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-7-35-21-12-9-18(16-22(21)34-6)24-23(25(30)20-11-10-19(33-5)15-17(20)2)26(31)27(32)29(24)14-8-13-28(3)4/h9-12,15-16,24,30H,7-8,13-14H2,1-6H3.
What are the key properties of [1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate?
[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate has a molecular weight of 482.58 g/mol, XLogP of 1.17, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate is sourced from PubChem (CID 4567020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).