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

C27H26N2O6 — CID 3455658

IUPAC[2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
SMILESCCOc1cc(C2C(=C([O-])c3ccc(OC)cc3C)C(=O)C(=O)N2Cc2ccc[nH+]c2)ccc1O
InChIInChI=1S/C27H26N2O6/c1-4-35-22-13-18(7-10-21(22)30)24-23(25(31)20-9-8-19(34-3)12-16(20)2)26(32)27(33)29(24)15-17-6-5-11-28-14-17/h5-14,24,30-31H,4,15H2,1-3H3
InChIKeyZPOOZWFPTPGFJK-UHFFFAOYSA-N
MW474.51 g/mol
LogP2.35
Rot. Bonds7

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

[2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate (PubChem CID 3455658) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is [2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate.

Molecular Properties

Compound Name[2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
PubChem CID3455658
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Name[2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
SMILESCCOc1cc(C2C(=C([O-])c3ccc(OC)cc3C)C(=O)C(=O)N2Cc2ccc[nH+]c2)ccc1O
InChIInChI=1S/C27H26N2O6/c1-4-35-22-13-18(7-10-21(22)30)24-23(25(31)20-9-8-19(34-3)12-16(20)2)26(32)27(33)29(24)15-17-6-5-11-28-14-17/h5-14,24,30-31H,4,15H2,1-3H3
InChIKeyZPOOZWFPTPGFJK-UHFFFAOYSA-N
XLogP2.35
TPSA113.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 52.35
H-Bond Donors ≤ 51
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-(4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
CID 6298807
(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
(4-butoxy-2-methylphenyl)-[2-(3,4-dichlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 3917701
(4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 4674025
(E)-[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 6279637
[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate
CID 5036739
[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate
CID 3539723
(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate
CID 6273526
(E)-[2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate
CID 6229940
[2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate
CID 4918407
(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

Frequently Asked Questions

What is the IUPAC name of [2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate?
The IUPAC name of [2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate (CID 3455658) is [2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate.
What is the SMILES notation for [2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate?
The canonical SMILES for [2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate is CCOc1cc(C2C(=C([O-])c3ccc(OC)cc3C)C(=O)C(=O)N2Cc2ccc[nH+]c2)ccc1O.
What is the InChIKey of [2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate?
The InChIKey is ZPOOZWFPTPGFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-4-35-22-13-18(7-10-21(22)30)24-23(25(31)20-9-8-19(34-3)12-16(20)2)26(32)27(33)29(24)15-17-6-5-11-28-14-17/h5-14,24,30-31H,4,15H2,1-3H3.
What are the key properties of [2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate?
[2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate has a molecular weight of 474.51 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate is sourced from PubChem (CID 3455658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).