(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C27H26N2O4 — CID 108629089

IUPAC(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2cccnc2)cc1C
InChIInChI=1S/C27H26N2O4/c1-15-9-16(2)11-20(10-15)29-24(19-7-6-8-28-14-19)23(26(31)27(29)32)25(30)21-12-18(4)22(33-5)13-17(21)3/h6-14,24,30H,1-5H3/b25-23+
InChIKeyPSGSOUQPZCUGKV-WJTDDFOZSA-N
MW442.52 g/mol
LogP4.95
Rot. Bonds4

About (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108629089) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108629089
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2cccnc2)cc1C
InChIInChI=1S/C27H26N2O4/c1-15-9-16(2)11-20(10-15)29-24(19-7-6-8-28-14-19)23(26(31)27(29)32)25(30)21-12-18(4)22(33-5)13-17(21)3/h6-14,24,30H,1-5H3/b25-23+
InChIKeyPSGSOUQPZCUGKV-WJTDDFOZSA-N
XLogP4.95
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628496
(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629007
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630129
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629014
(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578833
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629721
(4Z)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629042
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 108638913
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590992
(4E)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629806
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108631035
(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628423

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108629089) is (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2cccnc2)cc1C.
What is the InChIKey of (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is PSGSOUQPZCUGKV-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-15-9-16(2)11-20(10-15)29-24(19-7-6-8-28-14-19)23(26(31)27(29)32)25(30)21-12-18(4)22(33-5)13-17(21)3/h6-14,24,30H,1-5H3/b25-23+.
What are the key properties of (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 442.52 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108629089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).