4-(4-bromobenzoyl)-5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione

C26H23BrN2O4 — CID 91808210

IUPAC4-(4-bromobenzoyl)-5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(-c3ccon3)cc2)C(C2CCCCC2)C1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C26H23BrN2O4/c27-19-10-6-18(7-11-19)24(30)22-23(17-4-2-1-3-5-17)29(26(32)25(22)31)20-12-8-16(9-13-20)21-14-15-33-28-21/h6-15,17,22-23H,1-5H2
InChIKeyLGLKQEOSBZQPJD-UHFFFAOYSA-N
MW507.38 g/mol
LogP5.47
Rot. Bonds5

About 4-(4-bromobenzoyl)-5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione

4-(4-bromobenzoyl)-5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 91808210) has the molecular formula C26H23BrN2O4 and a molecular weight of 507.38 g/mol. Its IUPAC name is 4-(4-bromobenzoyl)-5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(4-bromobenzoyl)-5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
PubChem CID91808210
Molecular FormulaC26H23BrN2O4
Molecular Weight507.38 g/mol
Exact Mass506.08
IUPAC Name4-(4-bromobenzoyl)-5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(-c3ccon3)cc2)C(C2CCCCC2)C1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C26H23BrN2O4/c27-19-10-6-18(7-11-19)24(30)22-23(17-4-2-1-3-5-17)29(26(32)25(22)31)20-12-8-16(9-13-20)21-14-15-33-28-21/h6-15,17,22-23H,1-5H2
InChIKeyLGLKQEOSBZQPJD-UHFFFAOYSA-N
XLogP5.47
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.38
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobenzoyl)-5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 4-(4-bromobenzoyl)-5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione (CID 91808210) is 4-(4-bromobenzoyl)-5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 4-(4-bromobenzoyl)-5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 4-(4-bromobenzoyl)-5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(-c3ccon3)cc2)C(C2CCCCC2)C1C(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromobenzoyl)-5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is LGLKQEOSBZQPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN2O4/c27-19-10-6-18(7-11-19)24(30)22-23(17-4-2-1-3-5-17)29(26(32)25(22)31)20-12-8-16(9-13-20)21-14-15-33-28-21/h6-15,17,22-23H,1-5H2.
What are the key properties of 4-(4-bromobenzoyl)-5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
4-(4-bromobenzoyl)-5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 507.38 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobenzoyl)-5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 91808210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).