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

C23H16ClFN2O4 — CID 41021964

IUPAC(5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2F)cc1Cl
InChIInChI=1S/C23H16ClFN2O4/c1-31-17-10-9-13(12-15(17)24)21(28)19-20(14-6-2-3-7-16(14)25)27(23(30)22(19)29)18-8-4-5-11-26-18/h2-12,20,28H,1H3/t20-/m0/s1
InChIKeyWQNBPKMNINSFJN-FQEVSTJZSA-N
MW438.84 g/mol
LogP4.51
Rot. Bonds4

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

(5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 41021964) has the molecular formula C23H16ClFN2O4 and a molecular weight of 438.84 g/mol. Its IUPAC name is (5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID41021964
Molecular FormulaC23H16ClFN2O4
Molecular Weight438.84 g/mol
Exact Mass438.08
IUPAC Name(5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2F)cc1Cl
InChIInChI=1S/C23H16ClFN2O4/c1-31-17-10-9-13(12-15(17)24)21(28)19-20(14-6-2-3-7-16(14)25)27(23(30)22(19)29)18-8-4-5-11-26-18/h2-12,20,28H,1H3/t20-/m0/s1
InChIKeyWQNBPKMNINSFJN-FQEVSTJZSA-N
XLogP4.51
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.84
LogP ≤ 54.51
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

(5S)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 1288431
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108602908
5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 4871914
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108602566
(5S)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 1106628
(4E)-1-(3,5-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108680592
(4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 98318714
4-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108602995
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578703
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108644910
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 6751757
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108644929

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione (CID 41021964) is (5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2F)cc1Cl.
What is the InChIKey of (5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is WQNBPKMNINSFJN-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H16ClFN2O4/c1-31-17-10-9-13(12-15(17)24)21(28)19-20(14-6-2-3-7-16(14)25)27(23(30)22(19)29)18-8-4-5-11-26-18/h2-12,20,28H,1H3/t20-/m0/s1.
What are the key properties of (5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
(5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 438.84 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 41021964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).