2-methylpropyl 4-[(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate

C28H26N2O6 — CID 108724468

IUPAC2-methylpropyl 4-[(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
SMILESCOc1ccccc1/C(O)=C1\C(=O)C(=O)N(c2ccc(C(=O)OCC(C)C)cc2)C1c1cccnc1
InChIInChI=1S/C28H26N2O6/c1-17(2)16-36-28(34)18-10-12-20(13-11-18)30-24(19-7-6-14-29-15-19)23(26(32)27(30)33)25(31)21-8-4-5-9-22(21)35-3/h4-15,17,24,31H,16H2,1-3H3/b25-23+
InChIKeyHAAZZTVIVXRNBR-WJTDDFOZSA-N
MW486.52 g/mol
LogP4.53
Rot. Bonds7

About 2-methylpropyl 4-[(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate

2-methylpropyl 4-[(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate (PubChem CID 108724468) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is 2-methylpropyl 4-[(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
PubChem CID108724468
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Name2-methylpropyl 4-[(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
SMILESCOc1ccccc1/C(O)=C1\C(=O)C(=O)N(c2ccc(C(=O)OCC(C)C)cc2)C1c1cccnc1
InChIInChI=1S/C28H26N2O6/c1-17(2)16-36-28(34)18-10-12-20(13-11-18)30-24(19-7-6-14-29-15-19)23(26(32)27(30)33)25(31)21-8-4-5-9-22(21)35-3/h4-15,17,24,31H,16H2,1-3H3/b25-23+
InChIKeyHAAZZTVIVXRNBR-WJTDDFOZSA-N
XLogP4.53
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.53
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

2-methylpropyl 4-[(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108724503
2-methylpropyl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108724508
2-methylpropyl 4-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108724548
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628920
N-[4-[(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108591580
2-methylpropyl 4-[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108724487
(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108724207
(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629007
propan-2-yl 4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673110
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590711
propan-2-yl 4-[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673151
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629762

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?
The IUPAC name of 2-methylpropyl 4-[(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate (CID 108724468) is 2-methylpropyl 4-[(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?
The canonical SMILES for 2-methylpropyl 4-[(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate is COc1ccccc1/C(O)=C1\C(=O)C(=O)N(c2ccc(C(=O)OCC(C)C)cc2)C1c1cccnc1.
What is the InChIKey of 2-methylpropyl 4-[(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?
The InChIKey is HAAZZTVIVXRNBR-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-17(2)16-36-28(34)18-10-12-20(13-11-18)30-24(19-7-6-14-29-15-19)23(26(32)27(30)33)25(31)21-8-4-5-9-22(21)35-3/h4-15,17,24,31H,16H2,1-3H3/b25-23+.
What are the key properties of 2-methylpropyl 4-[(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?
2-methylpropyl 4-[(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate has a molecular weight of 486.52 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108724468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).