(4-fluorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

C24H22FN3O4 — CID 4004650

IUPAC(4-fluorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
SMILESCOc1ccc(C2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)cc1
InChIInChI=1S/C24H22FN3O4/c1-32-19-9-5-16(6-10-19)21-20(22(29)17-3-7-18(25)8-4-17)23(30)24(31)28(21)13-2-12-27-14-11-26-15-27/h3-11,14-15,21H,2,12-13H2,1H3,(H,29,30)
InChIKeyPKZWTUZQMFNQMU-UHFFFAOYSA-N
MW435.46 g/mol
LogP1.76
Rot. Bonds7

About (4-fluorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

(4-fluorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 4004650) has the molecular formula C24H22FN3O4 and a molecular weight of 435.46 g/mol. Its IUPAC name is (4-fluorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

Compound Name(4-fluorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
PubChem CID4004650
Molecular FormulaC24H22FN3O4
Molecular Weight435.46 g/mol
Exact Mass435.16
IUPAC Name(4-fluorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
SMILESCOc1ccc(C2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)cc1
InChIInChI=1S/C24H22FN3O4/c1-32-19-9-5-16(6-10-19)21-20(22(29)17-3-7-18(25)8-4-17)23(30)24(31)28(21)13-2-12-27-14-11-26-15-27/h3-11,14-15,21H,2,12-13H2,1H3,(H,29,30)
InChIKeyPKZWTUZQMFNQMU-UHFFFAOYSA-N
XLogP1.76
TPSA89.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 51.76
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-fluorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4004651
[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-methoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
CID 4654402
(E)-(4-chlorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]methanolate
CID 6143909
[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
CID 3901758
4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4757336
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4216406
(E)-[2-(4-tert-butylphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
CID 6280315
[2-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
CID 3606632
4-[(4-fluorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 4274823
(E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
CID 6141776
[1-[2-(diethylazaniumyl)ethyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 3318287
(4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4261438

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The IUPAC name of (4-fluorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 4004650) is (4-fluorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.
What is the SMILES notation for (4-fluorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The canonical SMILES for (4-fluorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is COc1ccc(C2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)cc1.
What is the InChIKey of (4-fluorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The InChIKey is PKZWTUZQMFNQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O4/c1-32-19-9-5-16(6-10-19)21-20(22(29)17-3-7-18(25)8-4-17)23(30)24(31)28(21)13-2-12-27-14-11-26-15-27/h3-11,14-15,21H,2,12-13H2,1H3,(H,29,30).
What are the key properties of (4-fluorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
(4-fluorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 435.46 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 4004650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).