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

C18H13Br2NO3 — CID 1106612

IUPAC(2S)-3-acetyl-1-(3-bromophenyl)-2-(4-bromophenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2cccc(Br)c2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C18H13Br2NO3/c1-10(22)15-16(11-5-7-12(19)8-6-11)21(18(24)17(15)23)14-4-2-3-13(20)9-14/h2-9,16,23H,1H3/t16-/m0/s1
InChIKeyIXNSOWCFWJUASN-INIZCTEOSA-N
MW451.11 g/mol
LogP4.70
Rot. Bonds3

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

(2S)-3-acetyl-1-(3-bromophenyl)-2-(4-bromophenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 1106612) has the molecular formula C18H13Br2NO3 and a molecular weight of 451.11 g/mol. Its IUPAC name is (2S)-3-acetyl-1-(3-bromophenyl)-2-(4-bromophenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-1-(3-bromophenyl)-2-(4-bromophenyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID1106612
Molecular FormulaC18H13Br2NO3
Molecular Weight451.11 g/mol
Exact Mass448.93
IUPAC Name(2S)-3-acetyl-1-(3-bromophenyl)-2-(4-bromophenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2cccc(Br)c2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C18H13Br2NO3/c1-10(22)15-16(11-5-7-12(19)8-6-11)21(18(24)17(15)23)14-4-2-3-13(20)9-14/h2-9,16,23H,1H3/t16-/m0/s1
InChIKeyIXNSOWCFWJUASN-INIZCTEOSA-N
XLogP4.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.11
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 7008582
(2R)-3-acetyl-2-(4-bromophenyl)-1-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1345494
(2R)-3-acetyl-4-hydroxy-1,2-diphenyl-2H-pyrrol-5-one
CID 790603
4-[(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide
CID 40941574
(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one
CID 790607
(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-pyridin-2-yl-2H-pyrrol-5-one
CID 1108823
3-acetyl-4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-2H-pyrrol-5-one
CID 4638719
(2R)-3-acetyl-4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-2H-pyrrol-5-one
CID 949634
3-acetyl-4-hydroxy-2-phenyl-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 5236060
1-(3-bromophenyl)-3-(furan-2-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108678293
1-(3-bromophenyl)-4-hydroxy-3-propanoyl-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108671680
(2R)-3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 1334862

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-1-(3-bromophenyl)-2-(4-bromophenyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-1-(3-bromophenyl)-2-(4-bromophenyl)-4-hydroxy-2H-pyrrol-5-one (CID 1106612) is (2S)-3-acetyl-1-(3-bromophenyl)-2-(4-bromophenyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-1-(3-bromophenyl)-2-(4-bromophenyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-1-(3-bromophenyl)-2-(4-bromophenyl)-4-hydroxy-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(c2cccc(Br)c2)[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (2S)-3-acetyl-1-(3-bromophenyl)-2-(4-bromophenyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is IXNSOWCFWJUASN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H13Br2NO3/c1-10(22)15-16(11-5-7-12(19)8-6-11)21(18(24)17(15)23)14-4-2-3-13(20)9-14/h2-9,16,23H,1H3/t16-/m0/s1.
What are the key properties of (2S)-3-acetyl-1-(3-bromophenyl)-2-(4-bromophenyl)-4-hydroxy-2H-pyrrol-5-one?
(2S)-3-acetyl-1-(3-bromophenyl)-2-(4-bromophenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 451.11 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-1-(3-bromophenyl)-2-(4-bromophenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 1106612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).