ethyl 4-[[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]methyl]benzoate

C30H30N2O6 — CID 108692863

IUPACethyl 4-[[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3ccc(OCC(C)C)cc3)C2c2ccncc2)cc1
InChIInChI=1S/C30H30N2O6/c1-4-37-30(36)23-7-5-20(6-8-23)17-32-26(21-13-15-31-16-14-21)25(28(34)29(32)35)27(33)22-9-11-24(12-10-22)38-18-19(2)3/h5-16,19,26,33H,4,17-18H2,1-3H3/b27-25+
InChIKeyLXMXBKJMPVOGNQ-IMVLJIQESA-N
MW514.58 g/mol
LogP4.91
Rot. Bonds9

About ethyl 4-[[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]methyl]benzoate

ethyl 4-[[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]methyl]benzoate (PubChem CID 108692863) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is ethyl 4-[[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]methyl]benzoate
PubChem CID108692863
Molecular FormulaC30H30N2O6
Molecular Weight514.58 g/mol
Exact Mass514.21
IUPAC Nameethyl 4-[[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3ccc(OCC(C)C)cc3)C2c2ccncc2)cc1
InChIInChI=1S/C30H30N2O6/c1-4-37-30(36)23-7-5-20(6-8-23)17-32-26(21-13-15-31-16-14-21)25(28(34)29(32)35)27(33)22-9-11-24(12-10-22)38-18-19(2)3/h5-16,19,26,33H,4,17-18H2,1-3H3/b27-25+
InChIKeyLXMXBKJMPVOGNQ-IMVLJIQESA-N
XLogP4.91
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(4E)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108600408
propyl 4-[[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108724171
(4E,5S)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98287168
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione
CID 108709141
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione
CID 108709165
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108631004
ethyl 4-[[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108708214
ethyl 4-[[(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108692600
ethyl 4-[[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
CID 108694481
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594127
4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4613316
(5S)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41070009

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]methyl]benzoate (CID 108692863) is ethyl 4-[[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]methyl]benzoate is CCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3ccc(OCC(C)C)cc3)C2c2ccncc2)cc1.
What is the InChIKey of ethyl 4-[[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]methyl]benzoate?
The InChIKey is LXMXBKJMPVOGNQ-IMVLJIQESA-N. The full InChI is InChI=1S/C30H30N2O6/c1-4-37-30(36)23-7-5-20(6-8-23)17-32-26(21-13-15-31-16-14-21)25(28(34)29(32)35)27(33)22-9-11-24(12-10-22)38-18-19(2)3/h5-16,19,26,33H,4,17-18H2,1-3H3/b27-25+.
What are the key properties of ethyl 4-[[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]methyl]benzoate?
ethyl 4-[[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]methyl]benzoate has a molecular weight of 514.58 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 108692863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).