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

C29H27ClN2O6 — CID 108724139

IUPACpropyl 4-[[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
SMILESCCCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)c(OCC)c3)C2c2cccnc2)cc1
InChIInChI=1S/C29H27ClN2O6/c1-3-14-38-29(36)19-9-7-18(8-10-19)17-32-25(21-6-5-13-31-16-21)24(27(34)28(32)35)26(33)20-11-12-22(30)23(15-20)37-4-2/h5-13,15-16,25,33H,3-4,14,17H2,1-2H3/b26-24-
InChIKeyANFVBJNUJWMWAK-LCUIJRPUSA-N
MW535.00 g/mol
LogP5.32
Rot. Bonds9

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

propyl 4-[[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate (PubChem CID 108724139) has the molecular formula C29H27ClN2O6 and a molecular weight of 535.00 g/mol. Its IUPAC name is propyl 4-[[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namepropyl 4-[[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
PubChem CID108724139
Molecular FormulaC29H27ClN2O6
Molecular Weight535.00 g/mol
Exact Mass534.16
IUPAC Namepropyl 4-[[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
SMILESCCCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)c(OCC)c3)C2c2cccnc2)cc1
InChIInChI=1S/C29H27ClN2O6/c1-3-14-38-29(36)19-9-7-18(8-10-19)17-32-25(21-6-5-13-31-16-21)24(27(34)28(32)35)26(33)20-11-12-22(30)23(15-20)37-4-2/h5-13,15-16,25,33H,3-4,14,17H2,1-2H3/b26-24-
InChIKeyANFVBJNUJWMWAK-LCUIJRPUSA-N
XLogP5.32
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.00
LogP ≤ 55.32
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'}

Analyze propyl 4-[[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate with MolForge

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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
ethyl 4-[[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108692618
propyl 4-[[(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108724146
ethyl 4-[[(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108692600
propyl 4-[[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108724171
propyl 4-[[(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108724173
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592295
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-[[(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
CID 108694469
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108631020
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

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of propyl 4-[[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate (CID 108724139) is propyl 4-[[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for propyl 4-[[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for propyl 4-[[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate is CCCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)c(OCC)c3)C2c2cccnc2)cc1.
What is the InChIKey of propyl 4-[[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate?
The InChIKey is ANFVBJNUJWMWAK-LCUIJRPUSA-N. The full InChI is InChI=1S/C29H27ClN2O6/c1-3-14-38-29(36)19-9-7-18(8-10-19)17-32-25(21-6-5-13-31-16-21)24(27(34)28(32)35)26(33)20-11-12-22(30)23(15-20)37-4-2/h5-13,15-16,25,33H,3-4,14,17H2,1-2H3/b26-24-.
What are the key properties of propyl 4-[[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate?
propyl 4-[[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate has a molecular weight of 535.00 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 108724139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).