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

C24H17Cl2FN2O5 — CID 108591256

IUPAC(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(Cl)c3)C2c2cccnc2)c(OC)cc1Cl
InChIInChI=1S/C24H17Cl2FN2O5/c1-33-18-10-16(26)19(34-2)9-14(18)22(30)20-21(12-4-3-7-28-11-12)29(24(32)23(20)31)13-5-6-17(27)15(25)8-13/h3-11,21,30H,1-2H3/b22-20+
InChIKeyDCHJOUWWQZUDDR-LSDHQDQOSA-N
MW503.31 g/mol
LogP5.17
Rot. Bonds5

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

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108591256) has the molecular formula C24H17Cl2FN2O5 and a molecular weight of 503.31 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108591256
Molecular FormulaC24H17Cl2FN2O5
Molecular Weight503.31 g/mol
Exact Mass502.05
IUPAC Name(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(Cl)c3)C2c2cccnc2)c(OC)cc1Cl
InChIInChI=1S/C24H17Cl2FN2O5/c1-33-18-10-16(26)19(34-2)9-14(18)22(30)20-21(12-4-3-7-28-11-12)29(24(32)23(20)31)13-5-6-17(27)15(25)8-13/h3-11,21,30H,1-2H3/b22-20+
InChIKeyDCHJOUWWQZUDDR-LSDHQDQOSA-N
XLogP5.17
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.31
LogP ≤ 55.17
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-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666440
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638003
(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591292
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108723969
(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591243
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629356
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108723970
propan-2-yl 2-[4-[(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate
CID 108724317
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629005
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628920
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625297
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633298

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108591256) is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(Cl)c3)C2c2cccnc2)c(OC)cc1Cl.
What is the InChIKey of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is DCHJOUWWQZUDDR-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H17Cl2FN2O5/c1-33-18-10-16(26)19(34-2)9-14(18)22(30)20-21(12-4-3-7-28-11-12)29(24(32)23(20)31)13-5-6-17(27)15(25)8-13/h3-11,21,30H,1-2H3/b22-20+.
What are the key properties of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 503.31 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108591256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).