2-(3-bromophenyl)-4-hydroxy-3-(4-methylphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one

C23H19BrN2O2 — CID 50773841

IUPAC2-(3-bromophenyl)-4-hydroxy-3-(4-methylphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
SMILESCc1ccc(C2=C(O)C(=O)N(Cc3ccncc3)C2c2cccc(Br)c2)cc1
InChIInChI=1S/C23H19BrN2O2/c1-15-5-7-17(8-6-15)20-21(18-3-2-4-19(24)13-18)26(23(28)22(20)27)14-16-9-11-25-12-10-16/h2-13,21,27H,14H2,1H3
InChIKeyCLBZGAJKIHVEJD-UHFFFAOYSA-N
MW435.32 g/mol
LogP5.21
Rot. Bonds4

About 2-(3-bromophenyl)-4-hydroxy-3-(4-methylphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one

2-(3-bromophenyl)-4-hydroxy-3-(4-methylphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one (PubChem CID 50773841) has the molecular formula C23H19BrN2O2 and a molecular weight of 435.32 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-hydroxy-3-(4-methylphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-hydroxy-3-(4-methylphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
PubChem CID50773841
Molecular FormulaC23H19BrN2O2
Molecular Weight435.32 g/mol
Exact Mass434.06
IUPAC Name2-(3-bromophenyl)-4-hydroxy-3-(4-methylphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
SMILESCc1ccc(C2=C(O)C(=O)N(Cc3ccncc3)C2c2cccc(Br)c2)cc1
InChIInChI=1S/C23H19BrN2O2/c1-15-5-7-17(8-6-15)20-21(18-3-2-4-19(24)13-18)26(23(28)22(20)27)14-16-9-11-25-12-10-16/h2-13,21,27H,14H2,1H3
InChIKeyCLBZGAJKIHVEJD-UHFFFAOYSA-N
XLogP5.21
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.32
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3-bromophenyl)-3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one
CID 94071969
(2R)-1-benzyl-2-(3-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 94072786
(2R)-2-(3-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 94073554
(2R)-2-(3-bromophenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 94072874
1-benzyl-2-(3-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 50773859
(2R)-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)-2-phenyl-2H-pyrrol-5-one
CID 51982059
(2R)-4-hydroxy-3-phenyl-2-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 94073580
(2R)-2-(3-bromophenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 94072838
(2S)-2-(4-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-2H-pyrrol-5-one
CID 94072901
1-benzyl-2-(2-bromophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 50774220
(2S)-2-(4-ethylphenyl)-4-hydroxy-1-[(4-methylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 94072919
1-[(4-chlorophenyl)methyl]-4-hydroxy-2-(4-methylphenyl)-3-phenyl-2H-pyrrol-5-one
CID 45031876

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-hydroxy-3-(4-methylphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(3-bromophenyl)-4-hydroxy-3-(4-methylphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one (CID 50773841) is 2-(3-bromophenyl)-4-hydroxy-3-(4-methylphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3-bromophenyl)-4-hydroxy-3-(4-methylphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(3-bromophenyl)-4-hydroxy-3-(4-methylphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one is Cc1ccc(C2=C(O)C(=O)N(Cc3ccncc3)C2c2cccc(Br)c2)cc1.
What is the InChIKey of 2-(3-bromophenyl)-4-hydroxy-3-(4-methylphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is CLBZGAJKIHVEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O2/c1-15-5-7-17(8-6-15)20-21(18-3-2-4-19(24)13-18)26(23(28)22(20)27)14-16-9-11-25-12-10-16/h2-13,21,27H,14H2,1H3.
What are the key properties of 2-(3-bromophenyl)-4-hydroxy-3-(4-methylphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?
2-(3-bromophenyl)-4-hydroxy-3-(4-methylphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 435.32 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-hydroxy-3-(4-methylphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 50773841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).