5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C19H16BrNO4 — CID 2868943

IUPAC5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCO)C(c2ccc(Br)cc2)C1=C(O)c1ccccc1
InChIInChI=1S/C19H16BrNO4/c20-14-8-6-12(7-9-14)16-15(17(23)13-4-2-1-3-5-13)18(24)19(25)21(16)10-11-22/h1-9,16,22-23H,10-11H2
InChIKeyDCMUIOBAPQIHIU-UHFFFAOYSA-N
MW402.24 g/mol
LogP2.86
Rot. Bonds4

About 5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 2868943) has the molecular formula C19H16BrNO4 and a molecular weight of 402.24 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID2868943
Molecular FormulaC19H16BrNO4
Molecular Weight402.24 g/mol
Exact Mass401.03
IUPAC Name5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCO)C(c2ccc(Br)cc2)C1=C(O)c1ccccc1
InChIInChI=1S/C19H16BrNO4/c20-14-8-6-12(7-9-14)16-15(17(23)13-4-2-1-3-5-13)18(24)19(25)21(16)10-11-22/h1-9,16,22-23H,10-11H2
InChIKeyDCMUIOBAPQIHIU-UHFFFAOYSA-N
XLogP2.86
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 2868943) is 5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(CCO)C(c2ccc(Br)cc2)C1=C(O)c1ccccc1.
What is the InChIKey of 5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is DCMUIOBAPQIHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO4/c20-14-8-6-12(7-9-14)16-15(17(23)13-4-2-1-3-5-13)18(24)19(25)21(16)10-11-22/h1-9,16,22-23H,10-11H2.
What are the key properties of 5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 402.24 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 2868943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).