3-acetyl-1-(4-bromophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one

C19H16BrNO4 — CID 3119316

IUPAC3-acetyl-1-(4-bromophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H16BrNO4/c1-11(22)16-17(12-3-9-15(25-2)10-4-12)21(19(24)18(16)23)14-7-5-13(20)6-8-14/h3-10,17,23H,1-2H3
InChIKeyIKGKUQUHHUPUEL-UHFFFAOYSA-N
MW402.24 g/mol
LogP3.95
Rot. Bonds4

About 3-acetyl-1-(4-bromophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one

3-acetyl-1-(4-bromophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one (PubChem CID 3119316) has the molecular formula C19H16BrNO4 and a molecular weight of 402.24 g/mol. Its IUPAC name is 3-acetyl-1-(4-bromophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-1-(4-bromophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
PubChem CID3119316
Molecular FormulaC19H16BrNO4
Molecular Weight402.24 g/mol
Exact Mass401.03
IUPAC Name3-acetyl-1-(4-bromophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H16BrNO4/c1-11(22)16-17(12-3-9-15(25-2)10-4-12)21(19(24)18(16)23)14-7-5-13(20)6-8-14/h3-10,17,23H,1-2H3
InChIKeyIKGKUQUHHUPUEL-UHFFFAOYSA-N
XLogP3.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-(4-bromophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-1-(4-bromophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one (CID 3119316) is 3-acetyl-1-(4-bromophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-1-(4-bromophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-1-(4-bromophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one is COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cc2)cc1.
What is the InChIKey of 3-acetyl-1-(4-bromophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is IKGKUQUHHUPUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO4/c1-11(22)16-17(12-3-9-15(25-2)10-4-12)21(19(24)18(16)23)14-7-5-13(20)6-8-14/h3-10,17,23H,1-2H3.
What are the key properties of 3-acetyl-1-(4-bromophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one?
3-acetyl-1-(4-bromophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 402.24 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(4-bromophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3119316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).