(4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

C27H33FN2O4 — CID 5097094

IUPAC(4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
SMILESCCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccc(F)cc2)cc1C
InChIInChI=1S/C27H33FN2O4/c1-5-6-16-34-22-13-10-20(17-18(22)2)25(31)23-24(19-8-11-21(28)12-9-19)30(27(33)26(23)32)15-7-14-29(3)4/h8-13,17,24,31H,5-7,14-16H2,1-4H3
InChIKeyVIURUCDQQGEMHQ-UHFFFAOYSA-N
MW468.57 g/mol
LogP2.07
Rot. Bonds10

About (4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

(4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 5097094) has the molecular formula C27H33FN2O4 and a molecular weight of 468.57 g/mol. Its IUPAC name is (4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

Compound Name(4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
PubChem CID5097094
Molecular FormulaC27H33FN2O4
Molecular Weight468.57 g/mol
Exact Mass468.24
IUPAC Name(4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
SMILESCCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccc(F)cc2)cc1C
InChIInChI=1S/C27H33FN2O4/c1-5-6-16-34-22-13-10-20(17-18(22)2)25(31)23-24(19-8-11-21(28)12-9-19)30(27(33)26(23)32)15-7-14-29(3)4/h8-13,17,24,31H,5-7,14-16H2,1-4H3
InChIKeyVIURUCDQQGEMHQ-UHFFFAOYSA-N
XLogP2.07
TPSA74.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate
CID 4685490
(4-butoxy-3-methylphenyl)-[2-(3,4-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4046294
(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 6084851
(E)-(4-butoxy-3-methylphenyl)-[2-(3,4-dichlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6053993
(4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98347047
[1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 5202758
4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 3760740
(E)-[2-(3,4-diethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 6142321
(E)-(4-butoxy-3-methylphenyl)-[1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]methanolate
CID 6067005
(3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3423175
(4-chlorophenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4599959
(E)-[2-(3,4-diethoxyphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 6088913

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The IUPAC name of (4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 5097094) is (4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.
What is the SMILES notation for (4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The canonical SMILES for (4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccc(F)cc2)cc1C.
What is the InChIKey of (4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The InChIKey is VIURUCDQQGEMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O4/c1-5-6-16-34-22-13-10-20(17-18(22)2)25(31)23-24(19-8-11-21(28)12-9-19)30(27(33)26(23)32)15-7-14-29(3)4/h8-13,17,24,31H,5-7,14-16H2,1-4H3.
What are the key properties of (4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
(4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 468.57 g/mol, XLogP of 2.07, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 5097094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).