(4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate

C26H23ClN2O5 — CID 4674025

IUPAC(4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
SMILESCCOc1ccc(C2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccc[nH+]c2)cc1OC
InChIInChI=1S/C26H23ClN2O5/c1-3-34-20-11-8-18(13-21(20)33-2)23-22(24(30)17-6-9-19(27)10-7-17)25(31)26(32)29(23)15-16-5-4-12-28-14-16/h4-14,23,30H,3,15H2,1-2H3
InChIKeyFROSJZMCLJZVKY-UHFFFAOYSA-N
MW478.93 g/mol
LogP2.99
Rot. Bonds7

About (4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate

(4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate (PubChem CID 4674025) has the molecular formula C26H23ClN2O5 and a molecular weight of 478.93 g/mol. Its IUPAC name is (4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate.

Molecular Properties

Compound Name(4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
PubChem CID4674025
Molecular FormulaC26H23ClN2O5
Molecular Weight478.93 g/mol
Exact Mass478.13
IUPAC Name(4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
SMILESCCOc1ccc(C2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccc[nH+]c2)cc1OC
InChIInChI=1S/C26H23ClN2O5/c1-3-34-20-11-8-18(13-21(20)33-2)23-22(24(30)17-6-9-19(27)10-7-17)25(31)26(32)29(23)15-16-5-4-12-28-14-16/h4-14,23,30H,3,15H2,1-2H3
InChIKeyFROSJZMCLJZVKY-UHFFFAOYSA-N
XLogP2.99
TPSA93.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.93
LogP ≤ 52.99
H-Bond Donors ≤ 50
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

(3-chloro-4-ethoxyphenyl)-[2-(4-chlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 4645165
(E)-[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 6279637
(E)-[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 6229861
(E)-(4-chlorophenyl)-[4,5-dioxo-2-(3-propoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 6246543
[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate
CID 3539723
[2-(4-chlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 5141825
[2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
CID 3455658
(E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6289387
(4E)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)pyrrolidine-2,3-dione
CID 6169315
(E)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 6068555
(E)-[2-(4-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 6252832
[2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 4288399

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate?
The IUPAC name of (4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate (CID 4674025) is (4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate.
What is the SMILES notation for (4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate?
The canonical SMILES for (4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate is CCOc1ccc(C2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccc[nH+]c2)cc1OC.
What is the InChIKey of (4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate?
The InChIKey is FROSJZMCLJZVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O5/c1-3-34-20-11-8-18(13-21(20)33-2)23-22(24(30)17-6-9-19(27)10-7-17)25(31)26(32)29(23)15-16-5-4-12-28-14-16/h4-14,23,30H,3,15H2,1-2H3.
What are the key properties of (4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate?
(4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate has a molecular weight of 478.93 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 4674025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).