(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate

C28H34N2O6 — CID 6238663

IUPAC(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
SMILESC=CCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CC[NH+](CC)CC)C2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C28H34N2O6/c1-6-17-36-21-12-9-19(10-13-21)26(31)24-25(20-11-14-22(34-4)23(18-20)35-5)30(28(33)27(24)32)16-15-29(7-2)8-3/h6,9-14,18,25,31H,1,7-8,15-17H2,2-5H3/b26-24+
InChIKeySEOKYKINXWHSQU-SHHOIMCASA-N
MW494.59 g/mol
LogP1.42
Rot. Bonds12

About (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate

(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate (PubChem CID 6238663) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate.

Molecular Properties

Compound Name(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
PubChem CID6238663
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Name(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
SMILESC=CCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CC[NH+](CC)CC)C2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C28H34N2O6/c1-6-17-36-21-12-9-19(10-13-21)26(31)24-25(20-11-14-22(34-4)23(18-20)35-5)30(28(33)27(24)32)16-15-29(7-2)8-3/h6,9-14,18,25,31H,1,7-8,15-17H2,2-5H3/b26-24+
InChIKeySEOKYKINXWHSQU-SHHOIMCASA-N
XLogP1.42
TPSA92.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 51.42
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6289387
[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 5028870
(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate
CID 6177202
[1-[2-(diethylazaniumyl)ethyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-phenylmethoxyphenyl)methanolate
CID 4315478
(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 44666548
(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
CID 6141520
[1-[2-(dimethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
CID 3489221
(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate
CID 6387069
[1-[2-(diethylazaniumyl)ethyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 3318287
(5S)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 28950875
1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3411892
(E)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate
CID 6382597

Frequently Asked Questions

What is the IUPAC name of (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate?
The IUPAC name of (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate (CID 6238663) is (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate.
What is the SMILES notation for (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate?
The canonical SMILES for (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate is C=CCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CC[NH+](CC)CC)C2c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate?
The InChIKey is SEOKYKINXWHSQU-SHHOIMCASA-N. The full InChI is InChI=1S/C28H34N2O6/c1-6-17-36-21-12-9-19(10-13-21)26(31)24-25(20-11-14-22(34-4)23(18-20)35-5)30(28(33)27(24)32)16-15-29(7-2)8-3/h6,9-14,18,25,31H,1,7-8,15-17H2,2-5H3/b26-24+.
What are the key properties of (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate?
(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate has a molecular weight of 494.59 g/mol, XLogP of 1.42, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate is sourced from PubChem (CID 6238663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).