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

C23H25FN2O4 — CID 6084851

IUPAC(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
SMILESCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CC[NH+](C)C)C2c2ccc(F)cc2)cc1C
InChIInChI=1S/C23H25FN2O4/c1-14-13-16(7-10-18(14)30-4)21(27)19-20(15-5-8-17(24)9-6-15)26(12-11-25(2)3)23(29)22(19)28/h5-10,13,20,27H,11-12H2,1-4H3/b21-19+
InChIKeyAXBZPGMXCLMLJO-XUTLUUPISA-N
MW412.46 g/mol
LogP0.51
Rot. Bonds6

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

(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate (PubChem CID 6084851) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate.

Molecular Properties

Compound Name(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
PubChem CID6084851
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
SMILESCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CC[NH+](C)C)C2c2ccc(F)cc2)cc1C
InChIInChI=1S/C23H25FN2O4/c1-14-13-16(7-10-18(14)30-4)21(27)19-20(15-5-8-17(24)9-6-15)26(12-11-25(2)3)23(29)22(19)28/h5-10,13,20,27H,11-12H2,1-4H3/b21-19+
InChIKeyAXBZPGMXCLMLJO-XUTLUUPISA-N
XLogP0.51
TPSA74.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 50.51
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

(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 6056892
[1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 5202758
[2-(2,3-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 3355159
(4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 5097094
(4-butoxy-3-methylphenyl)-[2-(3,4-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4046294
[2-(4-bromophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate
CID 3995737
(E)-[2-(3,4-diethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 6142321
(E)-[2-(4-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 6244731
[1-[2-(dimethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate
CID 3402903
2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 4758276
[2-(4-tert-butylphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-methoxyphenyl)methanolate
CID 3888770
(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 6045447

Frequently Asked Questions

What is the IUPAC name of (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate?
The IUPAC name of (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate (CID 6084851) is (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate.
What is the SMILES notation for (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate?
The canonical SMILES for (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate is COc1ccc(/C([O-])=C2\C(=O)C(=O)N(CC[NH+](C)C)C2c2ccc(F)cc2)cc1C.
What is the InChIKey of (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate?
The InChIKey is AXBZPGMXCLMLJO-XUTLUUPISA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-14-13-16(7-10-18(14)30-4)21(27)19-20(15-5-8-17(24)9-6-15)26(12-11-25(2)3)23(29)22(19)28/h5-10,13,20,27H,11-12H2,1-4H3/b21-19+.
What are the key properties of (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate?
(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate has a molecular weight of 412.46 g/mol, XLogP of 0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate is sourced from PubChem (CID 6084851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).