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

C23H17ClN2O4 — CID 1122903

IUPAC(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc([C@@H]2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cccnc2)cc1
InChIInChI=1S/C23H17ClN2O4/c1-30-18-10-6-14(7-11-18)20-19(21(27)15-4-8-16(24)9-5-15)22(28)23(29)26(20)17-3-2-12-25-13-17/h2-13,20,27H,1H3/t20-/m1/s1
InChIKeyXNTMGPZDQFNYHX-HXUWFJFHSA-N
MW420.85 g/mol
LogP4.37
Rot. Bonds4

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

(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 1122903) has the molecular formula C23H17ClN2O4 and a molecular weight of 420.85 g/mol. Its IUPAC name is (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID1122903
Molecular FormulaC23H17ClN2O4
Molecular Weight420.85 g/mol
Exact Mass420.09
IUPAC Name(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc([C@@H]2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cccnc2)cc1
InChIInChI=1S/C23H17ClN2O4/c1-30-18-10-6-14(7-11-18)20-19(21(27)15-4-8-16(24)9-5-15)22(28)23(29)26(20)17-3-2-12-25-13-17/h2-13,20,27H,1H3/t20-/m1/s1
InChIKeyXNTMGPZDQFNYHX-HXUWFJFHSA-N
XLogP4.37
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 54.37
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

(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1122926
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 5345720
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 5441845
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 5345808
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1122914
(5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 41249017
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 5345822
(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591292
4-[hydroxy(phenyl)methylidene]-5-(3-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 2881785
5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 4262543
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6751994
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1372137

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione (CID 1122903) is (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione is COc1ccc([C@@H]2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cccnc2)cc1.
What is the InChIKey of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is XNTMGPZDQFNYHX-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H17ClN2O4/c1-30-18-10-6-14(7-11-18)20-19(21(27)15-4-8-16(24)9-5-15)22(28)23(29)26(20)17-3-2-12-25-13-17/h2-13,20,27H,1H3/t20-/m1/s1.
What are the key properties of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione?
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 420.85 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 1122903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).