(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate

C24H28FN3O5 — CID 6251920

IUPAC(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
SMILESCOC(=O)c1[nH]c(C)c(/C([O-])=C2\C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccccc2F)c1C
InChIInChI=1S/C24H28FN3O5/c1-13-17(14(2)26-19(13)24(32)33-5)21(29)18-20(15-9-6-7-10-16(15)25)28(23(31)22(18)30)12-8-11-27(3)4/h6-7,9-10,20,26,29H,8,11-12H2,1-5H3/b21-18+
InChIKeyDIHWUFHWFQKZKZ-DYTRJAOYSA-N
MW457.50 g/mol
LogP0.32
Rot. Bonds7

About (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate

(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate (PubChem CID 6251920) has the molecular formula C24H28FN3O5 and a molecular weight of 457.50 g/mol. Its IUPAC name is (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate.

Molecular Properties

Compound Name(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
PubChem CID6251920
Molecular FormulaC24H28FN3O5
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
SMILESCOC(=O)c1[nH]c(C)c(/C([O-])=C2\C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccccc2F)c1C
InChIInChI=1S/C24H28FN3O5/c1-13-17(14(2)26-19(13)24(32)33-5)21(29)18-20(15-9-6-7-10-16(15)25)28(23(31)22(18)30)12-8-11-27(3)4/h6-7,9-10,20,26,29H,8,11-12H2,1-5H3/b21-18+
InChIKeyDIHWUFHWFQKZKZ-DYTRJAOYSA-N
XLogP0.32
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 3948498
[2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 3934984
[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 3607190
[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 3931369
(E)-[2-(2,3-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 6040632
(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 6083435
[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 5238742
[1-[2-(dimethylazaniumyl)ethyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 5204782
methyl 4-[[(2S)-1-[2-(dimethylamino)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40837923
[1-[2-(dimethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 5114140
methyl 4-[(E)-[2-(2-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 44658922
[2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 3884554

Frequently Asked Questions

What is the IUPAC name of (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?
The IUPAC name of (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate (CID 6251920) is (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate.
What is the SMILES notation for (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?
The canonical SMILES for (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate is COC(=O)c1[nH]c(C)c(/C([O-])=C2\C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccccc2F)c1C.
What is the InChIKey of (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?
The InChIKey is DIHWUFHWFQKZKZ-DYTRJAOYSA-N. The full InChI is InChI=1S/C24H28FN3O5/c1-13-17(14(2)26-19(13)24(32)33-5)21(29)18-20(15-9-6-7-10-16(15)25)28(23(31)22(18)30)12-8-11-27(3)4/h6-7,9-10,20,26,29H,8,11-12H2,1-5H3/b21-18+.
What are the key properties of (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?
(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate has a molecular weight of 457.50 g/mol, XLogP of 0.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate is sourced from PubChem (CID 6251920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).