[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate

C27H32N2O4 — CID 5028870

IUPAC[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
SMILESC=CCOc1cccc(C2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2CC[NH+](CC)CC)c1
InChIInChI=1S/C27H32N2O4/c1-5-17-33-22-10-8-9-21(18-22)24-23(25(30)20-13-11-19(4)12-14-20)26(31)27(32)29(24)16-15-28(6-2)7-3/h5,8-14,18,24,30H,1,6-7,15-17H2,2-4H3
InChIKeyLJAJTLHQQMKVTD-UHFFFAOYSA-N
MW448.56 g/mol
LogP1.71
Rot. Bonds10

About [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate

[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate (PubChem CID 5028870) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate.

Molecular Properties

Compound Name[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
PubChem CID5028870
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
SMILESC=CCOc1cccc(C2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2CC[NH+](CC)CC)c1
InChIInChI=1S/C27H32N2O4/c1-5-17-33-22-10-8-9-21(18-22)24-23(25(30)20-13-11-19(4)12-14-20)26(31)27(32)29(24)16-15-28(6-2)7-3/h5,8-14,18,24,30H,1,6-7,15-17H2,2-4H3
InChIKeyLJAJTLHQQMKVTD-UHFFFAOYSA-N
XLogP1.71
TPSA74.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanolate
CID 6222345
(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
CID 6238663
(E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate
CID 6059209
2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
CID 7232759
[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
(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 44666548
(E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6037726
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 9498338
(E)-[2-(3-bromophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 6246792
[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 5104607
[1-[2-(diethylazaniumyl)ethyl]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 5040574

Frequently Asked Questions

What is the IUPAC name of [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate?
The IUPAC name of [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate (CID 5028870) is [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate.
What is the SMILES notation for [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate?
The canonical SMILES for [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate is C=CCOc1cccc(C2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2CC[NH+](CC)CC)c1.
What is the InChIKey of [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate?
The InChIKey is LJAJTLHQQMKVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-5-17-33-22-10-8-9-21(18-22)24-23(25(30)20-13-11-19(4)12-14-20)26(31)27(32)29(24)16-15-28(6-2)7-3/h5,8-14,18,24,30H,1,6-7,15-17H2,2-4H3.
What are the key properties of [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate?
[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate has a molecular weight of 448.56 g/mol, XLogP of 1.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate is sourced from PubChem (CID 5028870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).