(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione

C23H19ClN2O6 — CID 98352971

IUPAC(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC
InChIInChI=1S/C23H19ClN2O6/c1-12-10-18(25-32-12)26-20(14-6-9-16(30-2)17(11-14)31-3)19(22(28)23(26)29)21(27)13-4-7-15(24)8-5-13/h4-11,20,27H,1-3H3/b21-19+/t20-/m1/s1
InChIKeySOUOIDDSMLMXSA-YDJIHCHBSA-N
MW454.87 g/mol
LogP4.28
Rot. Bonds5

About (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione

(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (PubChem CID 98352971) has the molecular formula C23H19ClN2O6 and a molecular weight of 454.87 g/mol. Its IUPAC name is (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
PubChem CID98352971
Molecular FormulaC23H19ClN2O6
Molecular Weight454.87 g/mol
Exact Mass454.09
IUPAC Name(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC
InChIInChI=1S/C23H19ClN2O6/c1-12-10-18(25-32-12)26-20(14-6-9-16(30-2)17(11-14)31-3)19(22(28)23(26)29)21(27)13-4-7-15(24)8-5-13/h4-11,20,27H,1-3H3/b21-19+/t20-/m1/s1
InChIKeySOUOIDDSMLMXSA-YDJIHCHBSA-N
XLogP4.28
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.87
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-ethoxy-3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98332097
4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3341028
4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3795220
(5S)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 41079215
5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3714712
(4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98382007
(5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 94484217
methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 3432691
(4E,5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98366936
(5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 40870741
5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 2950285
(4E,5S)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98318706

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (CID 98352971) is (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC.
What is the InChIKey of (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is SOUOIDDSMLMXSA-YDJIHCHBSA-N. The full InChI is InChI=1S/C23H19ClN2O6/c1-12-10-18(25-32-12)26-20(14-6-9-16(30-2)17(11-14)31-3)19(22(28)23(26)29)21(27)13-4-7-15(24)8-5-13/h4-11,20,27H,1-3H3/b21-19+/t20-/m1/s1.
What are the key properties of (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 454.87 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98352971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).