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

C18H13BrClNO3 — CID 2868184

IUPAC3-acetyl-1-(4-bromophenyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C18H13BrClNO3/c1-10(22)15-16(11-2-6-13(20)7-3-11)21(18(24)17(15)23)14-8-4-12(19)5-9-14/h2-9,16,23H,1H3
InChIKeyZCCMBQJRBBVELA-UHFFFAOYSA-N
MW406.66 g/mol
LogP4.59
Rot. Bonds3

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

3-acetyl-1-(4-bromophenyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 2868184) has the molecular formula C18H13BrClNO3 and a molecular weight of 406.66 g/mol. Its IUPAC name is 3-acetyl-1-(4-bromophenyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-1-(4-bromophenyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID2868184
Molecular FormulaC18H13BrClNO3
Molecular Weight406.66 g/mol
Exact Mass404.98
IUPAC Name3-acetyl-1-(4-bromophenyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C18H13BrClNO3/c1-10(22)15-16(11-2-6-13(20)7-3-11)21(18(24)17(15)23)14-8-4-12(19)5-9-14/h2-9,16,23H,1H3
InChIKeyZCCMBQJRBBVELA-UHFFFAOYSA-N
XLogP4.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.66
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Acetyl-1,5-bis-(4-bromo-phenyl)-3-hydroxy-1,5-dihydro-pyrrol-2-one
CID 2868262
4-acetyl-5-(4-chlorophenyl)-3-hydroxy-1-(4-methylphenyl)-1,5-dihydro-2H-pyrrol-2-one
CID 3794409
4-acetyl-5-(4-bromophenyl)-3-hydroxy-1-(4-methylphenyl)-1,5-dihydro-2H-pyrrol-2-one
CID 3796276
2H-Pyrrol-2-one, 4-acetyl-1-(4-chlorophenyl)-5-cyclohexyl-1,5-dihydro-3-hydroxy-
CID 9902204
2H-Pyrrol-2-one, 4-acetyl-1-(3-chlorophenyl)-5-cyclohexyl-1,5-dihydro-3-hydroxy-
CID 9967465
3-acetyl-1-(4-bromo-2-fluorophenyl)-2-cyclohexyl-4-hydroxy-2H-pyrrol-5-one
CID 10111333
2H-Pyrrol-2-one, 4-acetyl-1-(4-bromophenyl)-5-cyclohexyl-1,5-dihydro-3-hydroxy-
CID 10293022
3-acetyl-1-(4-chloro-3-methylphenyl)-2-cyclohexyl-4-hydroxy-2H-pyrrol-5-one
CID 22725647
1-(4-bromo-2-fluorophenyl)-2-(3-bromophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 155514261
1-(4-bromo-2-fluorophenyl)-2-cyclohexyl-3-(cyclopropanecarbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 155521447
3-acetyl-1-(4-bromo-2-fluorophenyl)-2-(3-bromophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 155526680
3-acetyl-2-(3-bromophenyl)-4-hydroxy-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 155532102

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-(4-bromophenyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-1-(4-bromophenyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one (CID 2868184) is 3-acetyl-1-(4-bromophenyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-1-(4-bromophenyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-1-(4-bromophenyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)C1c1ccc(Cl)cc1.
What is the InChIKey of 3-acetyl-1-(4-bromophenyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is ZCCMBQJRBBVELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClNO3/c1-10(22)15-16(11-2-6-13(20)7-3-11)21(18(24)17(15)23)14-8-4-12(19)5-9-14/h2-9,16,23H,1H3.
What are the key properties of 3-acetyl-1-(4-bromophenyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one?
3-acetyl-1-(4-bromophenyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 406.66 g/mol, XLogP of 4.59, 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-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 2868184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).