(5R)-1-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C25H20ClNO5 — CID 1372232

IUPAC(5R)-1-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc([C@@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C25H20ClNO5/c1-31-19-13-8-16(14-20(19)32-2)22-21(23(28)15-6-4-3-5-7-15)24(29)25(30)27(22)18-11-9-17(26)10-12-18/h3-14,22,28H,1-2H3/t22-/m1/s1
InChIKeyRRZTXLCOJOZSNB-JOCHJYFZSA-N
MW449.89 g/mol
LogP4.98
Rot. Bonds5

About (5R)-1-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

(5R)-1-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 1372232) has the molecular formula C25H20ClNO5 and a molecular weight of 449.89 g/mol. Its IUPAC name is (5R)-1-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-1-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID1372232
Molecular FormulaC25H20ClNO5
Molecular Weight449.89 g/mol
Exact Mass449.10
IUPAC Name(5R)-1-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc([C@@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C25H20ClNO5/c1-31-19-13-8-16(14-20(19)32-2)22-21(23(28)15-6-4-3-5-7-15)24(29)25(30)27(22)18-11-9-17(26)10-12-18/h3-14,22,28H,1-2H3/t22-/m1/s1
InChIKeyRRZTXLCOJOZSNB-JOCHJYFZSA-N
XLogP4.98
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 54.98
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)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 1108822
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1046714
(4E,5S)-5-(3,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5442046
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1122914
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704199
5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 2868258
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 1102552
(4Z)-1-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108688768
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 5441845
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 6751757
(4E)-1-(4-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108704219
5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 2878507

Frequently Asked Questions

What is the IUPAC name of (5R)-1-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5R)-1-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 1372232) is (5R)-1-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-1-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-1-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is COc1ccc([C@@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of (5R)-1-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is RRZTXLCOJOZSNB-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H20ClNO5/c1-31-19-13-8-16(14-20(19)32-2)22-21(23(28)15-6-4-3-5-7-15)24(29)25(30)27(22)18-11-9-17(26)10-12-18/h3-14,22,28H,1-2H3/t22-/m1/s1.
What are the key properties of (5R)-1-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
(5R)-1-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 449.89 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 1372232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).