4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione

C24H19ClN2O5 — CID 73453316

IUPAC4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCOc1cc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccccn2)ccc1O
InChIInChI=1S/C24H19ClN2O5/c1-2-32-18-13-15(8-11-17(18)28)21-20(22(29)14-6-9-16(25)10-7-14)23(30)24(31)27(21)19-5-3-4-12-26-19/h3-13,21,28-29H,2H2,1H3
InChIKeyQNXGRRWXWZLQSW-UHFFFAOYSA-N
MW450.88 g/mol
LogP4.47
Rot. Bonds5

About 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione

4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 73453316) has the molecular formula C24H19ClN2O5 and a molecular weight of 450.88 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID73453316
Molecular FormulaC24H19ClN2O5
Molecular Weight450.88 g/mol
Exact Mass450.10
IUPAC Name4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCOc1cc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccccn2)ccc1O
InChIInChI=1S/C24H19ClN2O5/c1-2-32-18-13-15(8-11-17(18)28)21-20(22(29)14-6-9-16(25)10-7-14)23(30)24(31)27(21)19-5-3-4-12-26-19/h3-13,21,28-29H,2H2,1H3
InChIKeyQNXGRRWXWZLQSW-UHFFFAOYSA-N
XLogP4.47
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.88
LogP ≤ 54.47
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,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 98509504
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1112076
1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3379649
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 1106616
(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108716288
5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 4502516
(4Z)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 6614127
5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 4262543
4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 3122182
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 5436661
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 6751757
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3418960

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione (CID 73453316) is 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione is CCOc1cc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccccn2)ccc1O.
What is the InChIKey of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is QNXGRRWXWZLQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O5/c1-2-32-18-13-15(8-11-17(18)28)21-20(22(29)14-6-9-16(25)10-7-14)23(30)24(31)27(21)19-5-3-4-12-26-19/h3-13,21,28-29H,2H2,1H3.
What are the key properties of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 450.88 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 73453316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).