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

C23H18N2O5 — CID 108632811

IUPAC(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3O)C2c2ccncc2)cc1
InChIInChI=1S/C23H18N2O5/c1-30-16-8-6-15(7-9-16)21(27)19-20(14-10-12-24-13-11-14)25(23(29)22(19)28)17-4-2-3-5-18(17)26/h2-13,20,26-27H,1H3/b21-19+
InChIKeyNKVKLPAPRSTAKD-XUTLUUPISA-N
MW402.41 g/mol
LogP3.42
Rot. Bonds4

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

(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108632811) has the molecular formula C23H18N2O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108632811
Molecular FormulaC23H18N2O5
Molecular Weight402.41 g/mol
Exact Mass402.12
IUPAC Name(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3O)C2c2ccncc2)cc1
InChIInChI=1S/C23H18N2O5/c1-30-16-8-6-15(7-9-16)21(27)19-20(14-10-12-24-13-11-14)25(23(29)22(19)28)17-4-2-3-5-18(17)26/h2-13,20,26-27H,1H3/b21-19+
InChIKeyNKVKLPAPRSTAKD-XUTLUUPISA-N
XLogP3.42
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.42
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-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575840
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632796
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618813
(4E)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633545
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575836
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575835
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633600
(4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108582236
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 6313013
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632771
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(2-hydroxyphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577464
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577443

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108632811) is (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3O)C2c2ccncc2)cc1.
What is the InChIKey of (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is NKVKLPAPRSTAKD-XUTLUUPISA-N. The full InChI is InChI=1S/C23H18N2O5/c1-30-16-8-6-15(7-9-16)21(27)19-20(14-10-12-24-13-11-14)25(23(29)22(19)28)17-4-2-3-5-18(17)26/h2-13,20,26-27H,1H3/b21-19+.
What are the key properties of (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 402.41 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108632811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).