(E)-[4,5-dioxo-2-(3-prop-2-enoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate

C27H24N2O5 — CID 6253192

IUPAC(E)-[4,5-dioxo-2-(3-prop-2-enoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
SMILESC=CCOc1cccc(C2/C(=C(\[O-])c3ccc(OC)cc3)C(=O)C(=O)N2Cc2ccc[nH+]c2)c1
InChIInChI=1S/C27H24N2O5/c1-3-14-34-22-8-4-7-20(15-22)24-23(25(30)19-9-11-21(33-2)12-10-19)26(31)27(32)29(24)17-18-6-5-13-28-16-18/h3-13,15-16,24,30H,1,14,17H2,2H3/b25-23+
InChIKeyITSPPATZCRKGRP-WJTDDFOZSA-N
MW456.50 g/mol
LogP2.50
Rot. Bonds8

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

(E)-[4,5-dioxo-2-(3-prop-2-enoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate (PubChem CID 6253192) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is (E)-[4,5-dioxo-2-(3-prop-2-enoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate.

Molecular Properties

Compound Name(E)-[4,5-dioxo-2-(3-prop-2-enoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
PubChem CID6253192
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name(E)-[4,5-dioxo-2-(3-prop-2-enoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
SMILESC=CCOc1cccc(C2/C(=C(\[O-])c3ccc(OC)cc3)C(=O)C(=O)N2Cc2ccc[nH+]c2)c1
InChIInChI=1S/C27H24N2O5/c1-3-14-34-22-8-4-7-20(15-22)24-23(25(30)19-9-11-21(33-2)12-10-19)26(31)27(32)29(24)17-18-6-5-13-28-16-18/h3-13,15-16,24,30H,1,14,17H2,2H3/b25-23+
InChIKeyITSPPATZCRKGRP-WJTDDFOZSA-N
XLogP2.50
TPSA93.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.50
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-[2-(2,3-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
CID 6230154
(E)-[2-(4-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 6252832
(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
(E)-[4,5-dioxo-2-phenyl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate
CID 6229625
(E)-[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 6229861
[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
[2-(3-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 5040912
(E)-[2-(2,5-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
CID 6238445
(E)-[2-(3-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6230289
[4,5-dioxo-2-(3-phenoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate
CID 3267714
(4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 4674025

Frequently Asked Questions

What is the IUPAC name of (E)-[4,5-dioxo-2-(3-prop-2-enoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate?
The IUPAC name of (E)-[4,5-dioxo-2-(3-prop-2-enoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate (CID 6253192) is (E)-[4,5-dioxo-2-(3-prop-2-enoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate.
What is the SMILES notation for (E)-[4,5-dioxo-2-(3-prop-2-enoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate?
The canonical SMILES for (E)-[4,5-dioxo-2-(3-prop-2-enoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate is C=CCOc1cccc(C2/C(=C(\[O-])c3ccc(OC)cc3)C(=O)C(=O)N2Cc2ccc[nH+]c2)c1.
What is the InChIKey of (E)-[4,5-dioxo-2-(3-prop-2-enoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate?
The InChIKey is ITSPPATZCRKGRP-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-3-14-34-22-8-4-7-20(15-22)24-23(25(30)19-9-11-21(33-2)12-10-19)26(31)27(32)29(24)17-18-6-5-13-28-16-18/h3-13,15-16,24,30H,1,14,17H2,2H3/b25-23+.
What are the key properties of (E)-[4,5-dioxo-2-(3-prop-2-enoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate?
(E)-[4,5-dioxo-2-(3-prop-2-enoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate has a molecular weight of 456.50 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[4,5-dioxo-2-(3-prop-2-enoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate is sourced from PubChem (CID 6253192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).