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

C18H20BrNO3 — CID 10293022

IUPAC3-acetyl-1-(4-bromophenyl)-2-cyclohexyl-4-hydroxy-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)C1C1CCCCC1
InChIInChI=1S/C18H20BrNO3/c1-11(21)15-16(12-5-3-2-4-6-12)20(18(23)17(15)22)14-9-7-13(19)8-10-14/h7-10,12,16,22H,2-6H2,1H3
InChIKeyGXAKUDFZGVEXGU-UHFFFAOYSA-N
MW378.27 g/mol
LogP4.15
Rot. Bonds3

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

3-acetyl-1-(4-bromophenyl)-2-cyclohexyl-4-hydroxy-2H-pyrrol-5-one (PubChem CID 10293022) has the molecular formula C18H20BrNO3 and a molecular weight of 378.27 g/mol. Its IUPAC name is 3-acetyl-1-(4-bromophenyl)-2-cyclohexyl-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-1-(4-bromophenyl)-2-cyclohexyl-4-hydroxy-2H-pyrrol-5-one
PubChem CID10293022
Molecular FormulaC18H20BrNO3
Molecular Weight378.27 g/mol
Exact Mass377.06
IUPAC Name3-acetyl-1-(4-bromophenyl)-2-cyclohexyl-4-hydroxy-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)C1C1CCCCC1
InChIInChI=1S/C18H20BrNO3/c1-11(21)15-16(12-5-3-2-4-6-12)20(18(23)17(15)22)14-9-7-13(19)8-10-14/h7-10,12,16,22H,2-6H2,1H3
InChIKeyGXAKUDFZGVEXGU-UHFFFAOYSA-N
XLogP4.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-(4-bromophenyl)-2-cyclohexyl-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-1-(4-bromophenyl)-2-cyclohexyl-4-hydroxy-2H-pyrrol-5-one (CID 10293022) is 3-acetyl-1-(4-bromophenyl)-2-cyclohexyl-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-1-(4-bromophenyl)-2-cyclohexyl-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-1-(4-bromophenyl)-2-cyclohexyl-4-hydroxy-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)C1C1CCCCC1.
What is the InChIKey of 3-acetyl-1-(4-bromophenyl)-2-cyclohexyl-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is GXAKUDFZGVEXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3/c1-11(21)15-16(12-5-3-2-4-6-12)20(18(23)17(15)22)14-9-7-13(19)8-10-14/h7-10,12,16,22H,2-6H2,1H3.
What are the key properties of 3-acetyl-1-(4-bromophenyl)-2-cyclohexyl-4-hydroxy-2H-pyrrol-5-one?
3-acetyl-1-(4-bromophenyl)-2-cyclohexyl-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 378.27 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(4-bromophenyl)-2-cyclohexyl-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 10293022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).