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

C25H20Cl2N2O4 — CID 108632697

IUPAC(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)c(Cl)c3)C2c2ccncc2)cc1
InChIInChI=1S/C25H20Cl2N2O4/c1-3-14-4-6-17(7-5-14)29-21(15-8-10-28-11-9-15)20(23(31)25(29)32)22(30)16-12-18(26)24(33-2)19(27)13-16/h4-13,21,30H,3H2,1-2H3/b22-20+
InChIKeyGORPBMKCEXSSJR-LSDHQDQOSA-N
MW483.35 g/mol
LogP5.59
Rot. Bonds5

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

(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108632697) has the molecular formula C25H20Cl2N2O4 and a molecular weight of 483.35 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108632697
Molecular FormulaC25H20Cl2N2O4
Molecular Weight483.35 g/mol
Exact Mass482.08
IUPAC Name(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)c(Cl)c3)C2c2ccncc2)cc1
InChIInChI=1S/C25H20Cl2N2O4/c1-3-14-4-6-17(7-5-14)29-21(15-8-10-28-11-9-15)20(23(31)25(29)32)22(30)16-12-18(26)24(33-2)19(27)13-16/h4-13,21,30H,3H2,1-2H3/b22-20+
InChIKeyGORPBMKCEXSSJR-LSDHQDQOSA-N
XLogP5.59
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.35
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632751
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632436
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632671
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625654
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632958
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683025
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638356
(4E)-1-(3,4-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632951
(4E)-1-(4-chlorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674959
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668872
(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632717
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632725

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108632697) is (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is CCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)c(Cl)c3)C2c2ccncc2)cc1.
What is the InChIKey of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is GORPBMKCEXSSJR-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H20Cl2N2O4/c1-3-14-4-6-17(7-5-14)29-21(15-8-10-28-11-9-15)20(23(31)25(29)32)22(30)16-12-18(26)24(33-2)19(27)13-16/h4-13,21,30H,3H2,1-2H3/b22-20+.
What are the key properties of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 483.35 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108632697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).