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

C28H28N2O6 — CID 6238445

IUPAC(E)-[2-(2,5-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
SMILESCCCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C28H28N2O6/c1-4-14-36-20-9-7-19(8-10-20)26(31)24-25(22-15-21(34-2)11-12-23(22)35-3)30(28(33)27(24)32)17-18-6-5-13-29-16-18/h5-13,15-16,25,31H,4,14,17H2,1-3H3/b26-24+
InChIKeyWXDYJORKHMUADT-SHHOIMCASA-N
MW488.54 g/mol
LogP2.73
Rot. Bonds9

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

(E)-[2-(2,5-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate (PubChem CID 6238445) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is (E)-[2-(2,5-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate.

Molecular Properties

Compound Name(E)-[2-(2,5-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
PubChem CID6238445
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Name(E)-[2-(2,5-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
SMILESCCCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C28H28N2O6/c1-4-14-36-20-9-7-19(8-10-20)26(31)24-25(22-15-21(34-2)11-12-23(22)35-3)30(28(33)27(24)32)17-18-6-5-13-29-16-18/h5-13,15-16,25,31H,4,14,17H2,1-3H3/b26-24+
InChIKeyWXDYJORKHMUADT-SHHOIMCASA-N
XLogP2.73
TPSA102.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.73
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)-[2-(2-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate
CID 6239252
[2-(2-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 4917553
[4,5-dioxo-2-(4-propoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 4670138
(E)-[2-(2,3-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
CID 6230154
[2-(2-ethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 4871956
(E)-(4-chlorophenyl)-[4,5-dioxo-2-(3-propoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 6246543
(E)-(4-butoxy-2-methylphenyl)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methanolate
CID 6145059
(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)-[2-(4-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 6252832
[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate
CID 3539723
(4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 4674025
(E)-[4,5-dioxo-2-phenyl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate
CID 6229625

Frequently Asked Questions

What is the IUPAC name of (E)-[2-(2,5-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate?
The IUPAC name of (E)-[2-(2,5-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate (CID 6238445) is (E)-[2-(2,5-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate.
What is the SMILES notation for (E)-[2-(2,5-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate?
The canonical SMILES for (E)-[2-(2,5-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate is CCCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2cc(OC)ccc2OC)cc1.
What is the InChIKey of (E)-[2-(2,5-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate?
The InChIKey is WXDYJORKHMUADT-SHHOIMCASA-N. The full InChI is InChI=1S/C28H28N2O6/c1-4-14-36-20-9-7-19(8-10-20)26(31)24-25(22-15-21(34-2)11-12-23(22)35-3)30(28(33)27(24)32)17-18-6-5-13-29-16-18/h5-13,15-16,25,31H,4,14,17H2,1-3H3/b26-24+.
What are the key properties of (E)-[2-(2,5-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate?
(E)-[2-(2,5-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate has a molecular weight of 488.54 g/mol, XLogP of 2.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[2-(2,5-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate is sourced from PubChem (CID 6238445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).