(E)-[2-(3-bromophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate

C25H29BrN2O4 — CID 6250617

IUPAC(E)-[2-(3-bromophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
SMILESCC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/[O-])c2ccc(OC)c(C)c2)C1c1cccc(Br)c1
InChIInChI=1S/C25H29BrN2O4/c1-5-27(6-2)12-13-28-22(17-8-7-9-19(26)15-17)21(24(30)25(28)31)23(29)18-10-11-20(32-4)16(3)14-18/h7-11,14-15,22,29H,5-6,12-13H2,1-4H3/b23-21+
InChIKeyZKZCIPWYNQILRW-XTQSDGFTSA-N
MW501.42 g/mol
LogP1.91
Rot. Bonds8

About (E)-[2-(3-bromophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate

(E)-[2-(3-bromophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate (PubChem CID 6250617) has the molecular formula C25H29BrN2O4 and a molecular weight of 501.42 g/mol. Its IUPAC name is (E)-[2-(3-bromophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate.

Molecular Properties

Compound Name(E)-[2-(3-bromophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
PubChem CID6250617
Molecular FormulaC25H29BrN2O4
Molecular Weight501.42 g/mol
Exact Mass500.13
IUPAC Name(E)-[2-(3-bromophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
SMILESCC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/[O-])c2ccc(OC)c(C)c2)C1c1cccc(Br)c1
InChIInChI=1S/C25H29BrN2O4/c1-5-27(6-2)12-13-28-22(17-8-7-9-19(26)15-17)21(24(30)25(28)31)23(29)18-10-11-20(32-4)16(3)14-18/h7-11,14-15,22,29H,5-6,12-13H2,1-4H3/b23-21+
InChIKeyZKZCIPWYNQILRW-XTQSDGFTSA-N
XLogP1.91
TPSA74.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.42
LogP ≤ 51.91
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-[2-(diethylazaniumyl)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 3352305
(E)-[2-(3,4-dichlorophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 6300419
(E)-[2-(3-bromophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 6246792
(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 6045447
[1-[2-(diethylazaniumyl)ethyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-phenylmethoxyphenyl)methanolate
CID 4315478
(E)-[2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
CID 6078237
(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 6056892
diethyl-[2-[(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium
CID 7182558
2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
CID 4758494
[2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanolate
CID 4977697
diethyl-[2-[(5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl]azanium
CID 7409553
(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 6084851

Frequently Asked Questions

What is the IUPAC name of (E)-[2-(3-bromophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate?
The IUPAC name of (E)-[2-(3-bromophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate (CID 6250617) is (E)-[2-(3-bromophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate.
What is the SMILES notation for (E)-[2-(3-bromophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate?
The canonical SMILES for (E)-[2-(3-bromophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate is CC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/[O-])c2ccc(OC)c(C)c2)C1c1cccc(Br)c1.
What is the InChIKey of (E)-[2-(3-bromophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate?
The InChIKey is ZKZCIPWYNQILRW-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H29BrN2O4/c1-5-27(6-2)12-13-28-22(17-8-7-9-19(26)15-17)21(24(30)25(28)31)23(29)18-10-11-20(32-4)16(3)14-18/h7-11,14-15,22,29H,5-6,12-13H2,1-4H3/b23-21+.
What are the key properties of (E)-[2-(3-bromophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate?
(E)-[2-(3-bromophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate has a molecular weight of 501.42 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[2-(3-bromophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate is sourced from PubChem (CID 6250617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).