(E)-[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate

C27H26N2O6 — CID 6279637

IUPAC(E)-[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
SMILESCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2ccc(OC)c(OC)c2)cc1C
InChIInChI=1S/C27H26N2O6/c1-16-12-19(8-9-20(16)33-2)25(30)23-24(18-7-10-21(34-3)22(13-18)35-4)29(27(32)26(23)31)15-17-6-5-11-28-14-17/h5-14,24,30H,15H2,1-4H3/b25-23+
InChIKeyQLKQFEMVTMLRQO-WJTDDFOZSA-N
MW474.51 g/mol
LogP2.26
Rot. Bonds7

About (E)-[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate

(E)-[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate (PubChem CID 6279637) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is (E)-[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate.

Molecular Properties

Compound Name(E)-[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
PubChem CID6279637
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Name(E)-[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
SMILESCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2ccc(OC)c(OC)c2)cc1C
InChIInChI=1S/C27H26N2O6/c1-16-12-19(8-9-20(16)33-2)25(30)23-24(18-7-10-21(34-3)22(13-18)35-4)29(27(32)26(23)31)15-17-6-5-11-28-14-17/h5-14,24,30H,15H2,1-4H3/b25-23+
InChIKeyQLKQFEMVTMLRQO-WJTDDFOZSA-N
XLogP2.26
TPSA102.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(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
[2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 4288399
[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate
CID 3539723
[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate
CID 3480113
(E)-[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 6229861
(4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 4674025
4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
CID 4758611
(E)-[2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate
CID 6087970
(E)-[4,5-dioxo-2-phenyl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate
CID 6186856
(E)-(4-butoxy-3-methylphenyl)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate
CID 6141927
(3-methyl-4-phenylmethoxyphenyl)-[2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 4541324
(E)-[2-(4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
CID 6298807

Frequently Asked Questions

What is the IUPAC name of (E)-[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate?
The IUPAC name of (E)-[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate (CID 6279637) is (E)-[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate.
What is the SMILES notation for (E)-[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate?
The canonical SMILES for (E)-[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate is COc1ccc(/C([O-])=C2\C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2ccc(OC)c(OC)c2)cc1C.
What is the InChIKey of (E)-[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate?
The InChIKey is QLKQFEMVTMLRQO-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-16-12-19(8-9-20(16)33-2)25(30)23-24(18-7-10-21(34-3)22(13-18)35-4)29(27(32)26(23)31)15-17-6-5-11-28-14-17/h5-14,24,30H,15H2,1-4H3/b25-23+.
What are the key properties of (E)-[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate?
(E)-[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate has a molecular weight of 474.51 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate is sourced from PubChem (CID 6279637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).