(5R)-5-(3-bromophenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione

C22H16BrClN2O5 — CID 40835962

IUPAC(5R)-5-(3-bromophenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)cc1Cl
InChIInChI=1S/C22H16BrClN2O5/c1-11-8-17(25-31-11)26-19(12-4-3-5-14(23)9-12)18(21(28)22(26)29)20(27)13-6-7-16(30-2)15(24)10-13/h3-10,19,27H,1-2H3/t19-/m1/s1
InChIKeyOKQKFKUAPHXZFY-LJQANCHMSA-N
MW503.74 g/mol
LogP5.03
Rot. Bonds4

About (5R)-5-(3-bromophenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione

(5R)-5-(3-bromophenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (PubChem CID 40835962) has the molecular formula C22H16BrClN2O5 and a molecular weight of 503.74 g/mol. Its IUPAC name is (5R)-5-(3-bromophenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(3-bromophenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
PubChem CID40835962
Molecular FormulaC22H16BrClN2O5
Molecular Weight503.74 g/mol
Exact Mass501.99
IUPAC Name(5R)-5-(3-bromophenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)cc1Cl
InChIInChI=1S/C22H16BrClN2O5/c1-11-8-17(25-31-11)26-19(12-4-3-5-14(23)9-12)18(21(28)22(26)29)20(27)13-6-7-16(30-2)15(24)10-13/h3-10,19,27H,1-2H3/t19-/m1/s1
InChIKeyOKQKFKUAPHXZFY-LJQANCHMSA-N
XLogP5.03
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.74
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3341028
(5S)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 41079215
(5R)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 1288781
(4E,5S)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98381227
(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
4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 3801217
4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3795220
5-(3-bromophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3752874
(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 40835755
(5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 40835756
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98352971
(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 (5R)-5-(3-bromophenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(3-bromophenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (CID 40835962) is (5R)-5-(3-bromophenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(3-bromophenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(3-bromophenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)cc1Cl.
What is the InChIKey of (5R)-5-(3-bromophenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is OKQKFKUAPHXZFY-LJQANCHMSA-N. The full InChI is InChI=1S/C22H16BrClN2O5/c1-11-8-17(25-31-11)26-19(12-4-3-5-14(23)9-12)18(21(28)22(26)29)20(27)13-6-7-16(30-2)15(24)10-13/h3-10,19,27H,1-2H3/t19-/m1/s1.
What are the key properties of (5R)-5-(3-bromophenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
(5R)-5-(3-bromophenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 503.74 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(3-bromophenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40835962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).