(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C24H19ClN2O3 — CID 108651596

IUPAC(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1ccccc1C1/C(=C(/O)c2ccc(Cl)cc2)C(=O)C(=O)N1Cc1cccnc1
InChIInChI=1S/C24H19ClN2O3/c1-15-5-2-3-7-19(15)21-20(22(28)17-8-10-18(25)11-9-17)23(29)24(30)27(21)14-16-6-4-12-26-13-16/h2-13,21,28H,14H2,1H3/b22-20-
InChIKeyAKJRQDHIHHAMTB-XDOYNYLZSA-N
MW418.88 g/mol
LogP4.67
Rot. Bonds4

About (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108651596) has the molecular formula C24H19ClN2O3 and a molecular weight of 418.88 g/mol. Its IUPAC name is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108651596
Molecular FormulaC24H19ClN2O3
Molecular Weight418.88 g/mol
Exact Mass418.11
IUPAC Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1ccccc1C1/C(=C(/O)c2ccc(Cl)cc2)C(=O)C(=O)N1Cc1cccnc1
InChIInChI=1S/C24H19ClN2O3/c1-15-5-2-3-7-19(15)21-20(22(28)17-8-10-18(25)11-9-17)23(29)24(30)27(21)14-16-6-4-12-26-13-16/h2-13,21,28H,14H2,1H3/b22-20-
InChIKeyAKJRQDHIHHAMTB-XDOYNYLZSA-N
XLogP4.67
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1130655
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5445900
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108651558
(4E)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5345532
(4Z)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 126477474
(4E)-5-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5345608
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108651562
(5R)-5-(2-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1125743
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1130663
(4Z)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6173810
4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3438819
(4E,5S)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5433252

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 108651596) is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is Cc1ccccc1C1/C(=C(/O)c2ccc(Cl)cc2)C(=O)C(=O)N1Cc1cccnc1.
What is the InChIKey of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is AKJRQDHIHHAMTB-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H19ClN2O3/c1-15-5-2-3-7-19(15)21-20(22(28)17-8-10-18(25)11-9-17)23(29)24(30)27(21)14-16-6-4-12-26-13-16/h2-13,21,28H,14H2,1H3/b22-20-.
What are the key properties of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 418.88 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108651596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).