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

C26H24ClN3O4 — CID 108588899

IUPAC(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2ccccn2)c1
InChIInChI=1S/C26H24ClN3O4/c1-4-34-18-12-13-20(27)19(15-18)24(31)22-23(21-7-5-6-14-28-21)30(26(33)25(22)32)17-10-8-16(9-11-17)29(2)3/h5-15,23,31H,4H2,1-3H3/b24-22+
InChIKeyFDZQHXWJWQOBKF-ZNTNEXAZSA-N
MW477.95 g/mol
LogP4.83
Rot. Bonds6

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

(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108588899) has the molecular formula C26H24ClN3O4 and a molecular weight of 477.95 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108588899
Molecular FormulaC26H24ClN3O4
Molecular Weight477.95 g/mol
Exact Mass477.15
IUPAC Name(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2ccccn2)c1
InChIInChI=1S/C26H24ClN3O4/c1-4-34-18-12-13-20(27)19(15-18)24(31)22-23(21-7-5-6-14-28-21)30(26(33)25(22)32)17-10-8-16(9-11-17)29(2)3/h5-15,23,31H,4H2,1-3H3/b24-22+
InChIKeyFDZQHXWJWQOBKF-ZNTNEXAZSA-N
XLogP4.83
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-phenylpyrrolidine-2,3-dione
CID 108580963
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108672069
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590811
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589247
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108588933
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720166
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108588972
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589690
(4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590550
(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108588927
(4Z)-1-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626279
(4Z)-1-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589684

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108588899) is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpyrrolidine-2,3-dione is CCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2ccccn2)c1.
What is the InChIKey of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is FDZQHXWJWQOBKF-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H24ClN3O4/c1-4-34-18-12-13-20(27)19(15-18)24(31)22-23(21-7-5-6-14-28-21)30(26(33)25(22)32)17-10-8-16(9-11-17)29(2)3/h5-15,23,31H,4H2,1-3H3/b24-22+.
What are the key properties of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 477.95 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108588899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).