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

C24H19ClN2O5 — CID 108629356

IUPAC(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)ccc3OC)C2c2cccnc2)cc1
InChIInChI=1S/C24H19ClN2O5/c1-31-17-8-6-16(7-9-17)27-21(14-4-3-11-26-13-14)20(23(29)24(27)30)22(28)18-12-15(25)5-10-19(18)32-2/h3-13,21,28H,1-2H3/b22-20+
InChIKeyFIRWDNDWKLFPBY-LSDHQDQOSA-N
MW450.88 g/mol
LogP4.38
Rot. Bonds5

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

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108629356) has the molecular formula C24H19ClN2O5 and a molecular weight of 450.88 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108629356
Molecular FormulaC24H19ClN2O5
Molecular Weight450.88 g/mol
Exact Mass450.10
IUPAC Name(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)ccc3OC)C2c2cccnc2)cc1
InChIInChI=1S/C24H19ClN2O5/c1-31-17-8-6-16(7-9-17)27-21(14-4-3-11-26-13-14)20(23(29)24(27)30)22(28)18-12-15(25)5-10-19(18)32-2/h3-13,21,28H,1-2H3/b22-20+
InChIKeyFIRWDNDWKLFPBY-LSDHQDQOSA-N
XLogP4.38
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.88
LogP ≤ 54.38
H-Bond Donors ≤ 51
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-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628938
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590712
4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzonitrile
CID 108630326
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629005
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630222
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108582197
(4E,5S)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98353921
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591066
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591321
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108666850
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575717
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591256

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108629356) is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)ccc3OC)C2c2cccnc2)cc1.
What is the InChIKey of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is FIRWDNDWKLFPBY-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H19ClN2O5/c1-31-17-8-6-16(7-9-17)27-21(14-4-3-11-26-13-14)20(23(29)24(27)30)22(28)18-12-15(25)5-10-19(18)32-2/h3-13,21,28H,1-2H3/b22-20+.
What are the key properties of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 450.88 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108629356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).