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

C26H26ClN3O5 — CID 4261438

IUPAC(4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
SMILESCCOc1ccc(C2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)cc1OC
InChIInChI=1S/C26H26ClN3O5/c1-3-35-20-10-7-18(15-21(20)34-2)23-22(24(31)17-5-8-19(27)9-6-17)25(32)26(33)30(23)13-4-12-29-14-11-28-16-29/h5-11,14-16,23H,3-4,12-13H2,1-2H3,(H,31,32)
InChIKeyVIKLLFGIUOGQTQ-UHFFFAOYSA-N
MW495.96 g/mol
LogP2.68
Rot. Bonds9

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

(4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 4261438) has the molecular formula C26H26ClN3O5 and a molecular weight of 495.96 g/mol. Its IUPAC name is (4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

Compound Name(4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
PubChem CID4261438
Molecular FormulaC26H26ClN3O5
Molecular Weight495.96 g/mol
Exact Mass495.16
IUPAC Name(4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
SMILESCCOc1ccc(C2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)cc1OC
InChIInChI=1S/C26H26ClN3O5/c1-3-35-20-10-7-18(15-21(20)34-2)23-22(24(31)17-5-8-19(27)9-6-17)25(32)26(33)30(23)13-4-12-29-14-11-28-16-29/h5-11,14-16,23H,3-4,12-13H2,1-2H3,(H,31,32)
InChIKeyVIKLLFGIUOGQTQ-UHFFFAOYSA-N
XLogP2.68
TPSA98.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.96
LogP ≤ 52.68
H-Bond Donors ≤ 51
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-[2-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 6150920
(E)-[2-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
CID 6106148
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 5128315
[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-methoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
CID 4654402
(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 44656739
(3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 5110117
(E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6289387
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
CID 44655204
(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
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4977741
2,3-dihydro-1,4-benzodioxin-6-yl-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4976911
2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-phenylmethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4977897

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The IUPAC name of (4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 4261438) is (4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate.
What is the SMILES notation for (4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The canonical SMILES for (4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate is CCOc1ccc(C2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)cc1OC.
What is the InChIKey of (4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The InChIKey is VIKLLFGIUOGQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O5/c1-3-35-20-10-7-18(15-21(20)34-2)23-22(24(31)17-5-8-19(27)9-6-17)25(32)26(33)30(23)13-4-12-29-14-11-28-16-29/h5-11,14-16,23H,3-4,12-13H2,1-2H3,(H,31,32).
What are the key properties of (4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?
(4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 495.96 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 4261438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).