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

C18H14BrNO4 — CID 7008582

IUPAC(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C18H14BrNO4/c1-10(21)15-16(11-2-4-12(19)5-3-11)20(18(24)17(15)23)13-6-8-14(22)9-7-13/h2-9,16,22-23H,1H3/t16-/m0/s1
InChIKeyKSSQZLFHMANOEU-INIZCTEOSA-N
MW388.22 g/mol
LogP3.64
Rot. Bonds3

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

(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one (PubChem CID 7008582) has the molecular formula C18H14BrNO4 and a molecular weight of 388.22 g/mol. Its IUPAC name is (2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one
PubChem CID7008582
Molecular FormulaC18H14BrNO4
Molecular Weight388.22 g/mol
Exact Mass387.01
IUPAC Name(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C18H14BrNO4/c1-10(21)15-16(11-2-4-12(19)5-3-11)20(18(24)17(15)23)13-6-8-14(22)9-7-13/h2-9,16,22-23H,1H3/t16-/m0/s1
InChIKeyKSSQZLFHMANOEU-INIZCTEOSA-N
XLogP3.64
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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4-[(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide
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CID 1112584
(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one
CID 790607
(2R)-3-acetyl-4-hydroxy-1,2-diphenyl-2H-pyrrol-5-one
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1-(4-chlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108582601
4-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)benzoic acid
CID 666307
(2S)-3-acetyl-2-(2-chlorophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 780335
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Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one (CID 7008582) is (2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one?
The InChIKey is KSSQZLFHMANOEU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H14BrNO4/c1-10(21)15-16(11-2-4-12(19)5-3-11)20(18(24)17(15)23)13-6-8-14(22)9-7-13/h2-9,16,22-23H,1H3/t16-/m0/s1.
What are the key properties of (2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one?
(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one has a molecular weight of 388.22 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 7008582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).