propyl 3-[(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate

C29H26N2O6 — CID 108673346

IUPACpropyl 3-[(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
SMILESCCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCO4)C2c2cccnc2)c1
InChIInChI=1S/C29H26N2O6/c1-2-13-37-29(35)20-6-3-9-22(16-20)31-25(21-7-4-12-30-17-21)24(27(33)28(31)34)26(32)19-10-11-23-18(15-19)8-5-14-36-23/h3-4,6-7,9-12,15-17,25,32H,2,5,8,13-14H2,1H3/b26-24-
InChIKeyPLIOXOZFRYVKFM-LCUIJRPUSA-N
MW498.54 g/mol
LogP4.60
Rot. Bonds6

About propyl 3-[(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate

propyl 3-[(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate (PubChem CID 108673346) has the molecular formula C29H26N2O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is propyl 3-[(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 3-[(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
PubChem CID108673346
Molecular FormulaC29H26N2O6
Molecular Weight498.54 g/mol
Exact Mass498.18
IUPAC Namepropyl 3-[(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
SMILESCCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCO4)C2c2cccnc2)c1
InChIInChI=1S/C29H26N2O6/c1-2-13-37-29(35)20-6-3-9-22(16-20)31-25(21-7-4-12-30-17-21)24(27(33)28(31)34)26(32)19-10-11-23-18(15-19)8-5-14-36-23/h3-4,6-7,9-12,15-17,25,32H,2,5,8,13-14H2,1H3/b26-24-
InChIKeyPLIOXOZFRYVKFM-LCUIJRPUSA-N
XLogP4.60
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.60
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 3-[(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 3-[(3Z)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108714052
propyl 3-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673284
(4Z)-1-(3-bromophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108673433
propyl 3-[(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673323
4-[(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzenesulfonamide
CID 108673607
N-[3-[(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108592088
propyl 3-[(3Z)-3-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108714022
propan-2-yl 4-[(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673173
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631187
propyl 3-[(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678210
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-phenyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633259
propyl 3-[(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673278

Frequently Asked Questions

What is the IUPAC name of propyl 3-[(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?
The IUPAC name of propyl 3-[(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate (CID 108673346) is propyl 3-[(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate.
What is the SMILES notation for propyl 3-[(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?
The canonical SMILES for propyl 3-[(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate is CCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCO4)C2c2cccnc2)c1.
What is the InChIKey of propyl 3-[(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?
The InChIKey is PLIOXOZFRYVKFM-LCUIJRPUSA-N. The full InChI is InChI=1S/C29H26N2O6/c1-2-13-37-29(35)20-6-3-9-22(16-20)31-25(21-7-4-12-30-17-21)24(27(33)28(31)34)26(32)19-10-11-23-18(15-19)8-5-14-36-23/h3-4,6-7,9-12,15-17,25,32H,2,5,8,13-14H2,1H3/b26-24-.
What are the key properties of propyl 3-[(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?
propyl 3-[(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate has a molecular weight of 498.54 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108673346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).