(4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

C27H26N2O5 — CID 108626594

IUPAC(4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCc1ccc(O)c(N2C(=O)C(=O)/C(=C(/O)c3cccc(OCC(C)C)c3)C2c2ccccn2)c1
InChIInChI=1S/C27H26N2O5/c1-16(2)15-34-19-8-6-7-18(14-19)25(31)23-24(20-9-4-5-12-28-20)29(27(33)26(23)32)21-13-17(3)10-11-22(21)30/h4-14,16,24,30-31H,15H2,1-3H3/b25-23+
InChIKeyOYKCRFIZALWCOT-WJTDDFOZSA-N
MW458.51 g/mol
LogP4.76
Rot. Bonds6

About (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108626594) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108626594
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name(4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCc1ccc(O)c(N2C(=O)C(=O)/C(=C(/O)c3cccc(OCC(C)C)c3)C2c2ccccn2)c1
InChIInChI=1S/C27H26N2O5/c1-16(2)15-34-19-8-6-7-18(14-19)25(31)23-24(20-9-4-5-12-28-20)29(27(33)26(23)32)21-13-17(3)10-11-22(21)30/h4-14,16,24,30-31H,15H2,1-3H3/b25-23+
InChIKeyOYKCRFIZALWCOT-WJTDDFOZSA-N
XLogP4.76
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.76
H-Bond Donors ≤ 52
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

(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-hydroxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629284
(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108672159
(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593944
(4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633725
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626455
(4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626649
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626856
(4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626619
(4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584645
(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-hydroxyphenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108603740
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-phenyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633203
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108576423

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108626594) is (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is Cc1ccc(O)c(N2C(=O)C(=O)/C(=C(/O)c3cccc(OCC(C)C)c3)C2c2ccccn2)c1.
What is the InChIKey of (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is OYKCRFIZALWCOT-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-16(2)15-34-19-8-6-7-18(14-19)25(31)23-24(20-9-4-5-12-28-20)29(27(33)26(23)32)21-13-17(3)10-11-22(21)30/h4-14,16,24,30-31H,15H2,1-3H3/b25-23+.
What are the key properties of (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 458.51 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108626594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).