propyl 4-[[(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate

C29H28N2O5 — CID 108724146

IUPACpropyl 4-[[(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
SMILESCCCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(C)c(C)c3)C2c2cccnc2)cc1
InChIInChI=1S/C29H28N2O5/c1-4-14-36-29(35)21-11-8-20(9-12-21)17-31-25(23-6-5-13-30-16-23)24(27(33)28(31)34)26(32)22-10-7-18(2)19(3)15-22/h5-13,15-16,25,32H,4,14,17H2,1-3H3/b26-24-
InChIKeyZXUVVRFVKIBRKD-LCUIJRPUSA-N
MW484.55 g/mol
LogP4.89
Rot. Bonds7

About propyl 4-[[(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate

propyl 4-[[(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate (PubChem CID 108724146) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is propyl 4-[[(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namepropyl 4-[[(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
PubChem CID108724146
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Namepropyl 4-[[(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
SMILESCCCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(C)c(C)c3)C2c2cccnc2)cc1
InChIInChI=1S/C29H28N2O5/c1-4-14-36-29(35)21-11-8-20(9-12-21)17-31-25(23-6-5-13-30-16-23)24(27(33)28(31)34)26(32)22-10-7-18(2)19(3)15-22/h5-13,15-16,25,32H,4,14,17H2,1-3H3/b26-24-
InChIKeyZXUVVRFVKIBRKD-LCUIJRPUSA-N
XLogP4.89
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.89
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

propyl 4-[[(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108724190
propyl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108724134
propyl 4-[[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108724139
ethyl 4-[[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108692618
propyl 4-[[(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108724173
propyl 4-[[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108724171
ethyl 4-[[(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108692620
ethyl 4-[[(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108692600
ethyl 4-[[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108692563
propan-2-yl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108724047
ethyl 4-[[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108692579
propyl 4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673456

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of propyl 4-[[(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate (CID 108724146) is propyl 4-[[(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for propyl 4-[[(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for propyl 4-[[(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate is CCCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(C)c(C)c3)C2c2cccnc2)cc1.
What is the InChIKey of propyl 4-[[(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate?
The InChIKey is ZXUVVRFVKIBRKD-LCUIJRPUSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-4-14-36-29(35)21-11-8-20(9-12-21)17-31-25(23-6-5-13-30-16-23)24(27(33)28(31)34)26(32)22-10-7-18(2)19(3)15-22/h5-13,15-16,25,32H,4,14,17H2,1-3H3/b26-24-.
What are the key properties of propyl 4-[[(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate?
propyl 4-[[(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate has a molecular weight of 484.55 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 108724146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).