[2-(2-ethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate

C29H30N2O5 — CID 4871956

IUPAC[2-(2-ethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
SMILESCCOc1ccccc1C1C(=C([O-])c2ccc(OCC(C)C)cc2)C(=O)C(=O)N1Cc1ccc[nH+]c1
InChIInChI=1S/C29H30N2O5/c1-4-35-24-10-6-5-9-23(24)26-25(27(32)21-11-13-22(14-12-21)36-18-19(2)3)28(33)29(34)31(26)17-20-8-7-15-30-16-20/h5-16,19,26,32H,4,17-18H2,1-3H3
InChIKeyQLSPOTIPGMHNNZ-UHFFFAOYSA-N
MW486.57 g/mol
LogP3.36
Rot. Bonds9

About [2-(2-ethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate

[2-(2-ethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate (PubChem CID 4871956) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is [2-(2-ethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate.

Molecular Properties

Compound Name[2-(2-ethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
PubChem CID4871956
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Name[2-(2-ethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
SMILESCCOc1ccccc1C1C(=C([O-])c2ccc(OCC(C)C)cc2)C(=O)C(=O)N1Cc1ccc[nH+]c1
InChIInChI=1S/C29H30N2O5/c1-4-35-24-10-6-5-9-23(24)26-25(27(32)21-11-13-22(14-12-21)36-18-19(2)3)28(33)29(34)31(26)17-20-8-7-15-30-16-20/h5-16,19,26,32H,4,17-18H2,1-3H3
InChIKeyQLSPOTIPGMHNNZ-UHFFFAOYSA-N
XLogP3.36
TPSA93.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.36
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

[2-(2-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 4917553
(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-(2-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate
CID 6239252
[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 4976758
(E)-[2-(2,5-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
CID 6238445
(E)-[2-(2,3-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
CID 6230154
[4,5-dioxo-2-(4-propoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 4670138
(4E,5S)-5-(2-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98380796
5-(2-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3730430
(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)-[4,5-dioxo-2-phenyl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate
CID 6229625
(4-fluorophenyl)-[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 4643894

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate?
The IUPAC name of [2-(2-ethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate (CID 4871956) is [2-(2-ethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate.
What is the SMILES notation for [2-(2-ethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate?
The canonical SMILES for [2-(2-ethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate is CCOc1ccccc1C1C(=C([O-])c2ccc(OCC(C)C)cc2)C(=O)C(=O)N1Cc1ccc[nH+]c1.
What is the InChIKey of [2-(2-ethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate?
The InChIKey is QLSPOTIPGMHNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-4-35-24-10-6-5-9-23(24)26-25(27(32)21-11-13-22(14-12-21)36-18-19(2)3)28(33)29(34)31(26)17-20-8-7-15-30-16-20/h5-16,19,26,32H,4,17-18H2,1-3H3.
What are the key properties of [2-(2-ethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate?
[2-(2-ethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate has a molecular weight of 486.57 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate is sourced from PubChem (CID 4871956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).