2-(4-bromophenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

C27H22BrNO3 — CID 4697591

IUPAC2-(4-bromophenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
SMILESO=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCc2ccccc2)C1c1ccc(Br)cc1
InChIInChI=1S/C27H22BrNO3/c28-22-14-12-21(13-15-22)25-24(23(30)16-11-19-7-3-1-4-8-19)26(31)27(32)29(25)18-17-20-9-5-2-6-10-20/h1-16,25,31H,17-18H2
InChIKeyYCAPAQZPXZRBIK-UHFFFAOYSA-N
MW488.38 g/mol
LogP5.67
Rot. Bonds7

About 2-(4-bromophenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

2-(4-bromophenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4697591) has the molecular formula C27H22BrNO3 and a molecular weight of 488.38 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
PubChem CID4697591
Molecular FormulaC27H22BrNO3
Molecular Weight488.38 g/mol
Exact Mass487.08
IUPAC Name2-(4-bromophenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
SMILESO=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCc2ccccc2)C1c1ccc(Br)cc1
InChIInChI=1S/C27H22BrNO3/c28-22-14-12-21(13-15-22)25-24(23(30)16-11-19-7-3-1-4-8-19)26(31)27(32)29(25)18-17-20-9-5-2-6-10-20/h1-16,25,31H,17-18H2
InChIKeyYCAPAQZPXZRBIK-UHFFFAOYSA-N
XLogP5.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.38
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-2-(4-nitrophenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697588
2-(4-bromophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697147
2-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 5345186
2-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697541
1-benzyl-2-(4-chlorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6190247
4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697610
2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697628
(2R)-2-(4-chlorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1496312
4-hydroxy-1-(2-methoxyethyl)-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697090
diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]ethyl]azanium
CID 7429172
2-(4-bromophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 3401778
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189943

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(4-bromophenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4697591) is 2-(4-bromophenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-bromophenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-bromophenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCc2ccccc2)C1c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The InChIKey is YCAPAQZPXZRBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrNO3/c28-22-14-12-21(13-15-22)25-24(23(30)16-11-19-7-3-1-4-8-19)26(31)27(32)29(25)18-17-20-9-5-2-6-10-20/h1-16,25,31H,17-18H2.
What are the key properties of 2-(4-bromophenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
2-(4-bromophenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 488.38 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4697591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).