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

C23H17ClN2O5 — CID 108593976

IUPAC(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(Cl)ccc3O)C2c2ccncc2)c1
InChIInChI=1S/C23H17ClN2O5/c1-31-16-4-2-3-14(11-16)21(28)19-20(13-7-9-25-10-8-13)26(23(30)22(19)29)17-12-15(24)5-6-18(17)27/h2-12,20,27-28H,1H3/b21-19+
InChIKeyHCFQLQXNFPOUSN-XUTLUUPISA-N
MW436.85 g/mol
LogP4.08
Rot. Bonds4

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

(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108593976) has the molecular formula C23H17ClN2O5 and a molecular weight of 436.85 g/mol. Its IUPAC name is (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108593976
Molecular FormulaC23H17ClN2O5
Molecular Weight436.85 g/mol
Exact Mass436.08
IUPAC Name(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(Cl)ccc3O)C2c2ccncc2)c1
InChIInChI=1S/C23H17ClN2O5/c1-31-16-4-2-3-14(11-16)21(28)19-20(13-7-9-25-10-8-13)26(23(30)22(19)29)17-12-15(24)5-6-18(17)27/h2-12,20,27-28H,1H3/b21-19+
InChIKeyHCFQLQXNFPOUSN-XUTLUUPISA-N
XLogP4.08
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.85
LogP ≤ 54.08
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)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593944
(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593968
(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593929
(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593950
(4Z)-1-(5-chloro-2-hydroxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593933
(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593416
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632626
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108600405
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632811
(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594013
(4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108669149
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633669

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108593976) is (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(Cl)ccc3O)C2c2ccncc2)c1.
What is the InChIKey of (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is HCFQLQXNFPOUSN-XUTLUUPISA-N. The full InChI is InChI=1S/C23H17ClN2O5/c1-31-16-4-2-3-14(11-16)21(28)19-20(13-7-9-25-10-8-13)26(23(30)22(19)29)17-12-15(24)5-6-18(17)27/h2-12,20,27-28H,1H3/b21-19+.
What are the key properties of (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 436.85 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108593976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).