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

C25H22BrNO3 — CID 50774337

IUPAC2-(3-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2=C(O)C(=O)N(CCc3ccccc3)C2c2cccc(Br)c2)cc1
InChIInChI=1S/C25H22BrNO3/c1-30-21-12-10-18(11-13-21)22-23(19-8-5-9-20(26)16-19)27(25(29)24(22)28)15-14-17-6-3-2-4-7-17/h2-13,16,23,28H,14-15H2,1H3
InChIKeyLKQWCYZZWABQIB-UHFFFAOYSA-N
MW464.36 g/mol
LogP5.55
Rot. Bonds6

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

2-(3-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one (PubChem CID 50774337) has the molecular formula C25H22BrNO3 and a molecular weight of 464.36 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
PubChem CID50774337
Molecular FormulaC25H22BrNO3
Molecular Weight464.36 g/mol
Exact Mass463.08
IUPAC Name2-(3-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2=C(O)C(=O)N(CCc3ccccc3)C2c2cccc(Br)c2)cc1
InChIInChI=1S/C25H22BrNO3/c1-30-21-12-10-18(11-13-21)22-23(19-8-5-9-20(26)16-19)27(25(29)24(22)28)15-14-17-6-3-2-4-7-17/h2-13,16,23,28H,14-15H2,1H3
InChIKeyLKQWCYZZWABQIB-UHFFFAOYSA-N
XLogP5.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.36
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-benzyl-2-(3-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 94072786
(2R)-2-(3-bromophenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 94072874
(2R)-2-(3-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 94073554
4-hydroxy-3-(4-methylphenyl)-2-phenyl-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 50774152
(2S)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2-phenyl-2H-pyrrol-5-one
CID 94072929
(2R)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-phenyl-2H-pyrrol-5-one
CID 94072850
(2R)-2-(3-bromophenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 94072838
(2R)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2,3-diphenyl-2H-pyrrol-5-one
CID 94072924
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(4-methoxyphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 50774092
(2S)-3-(4-chlorophenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-phenyl-2H-pyrrol-5-one
CID 94071913
(2S)-2-(3-bromophenyl)-3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one
CID 94071969
(2S)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-3-(4-methoxyphenyl)-2-phenyl-2H-pyrrol-5-one
CID 94073209

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(3-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one (CID 50774337) is 2-(3-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(3-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one is COc1ccc(C2=C(O)C(=O)N(CCc3ccccc3)C2c2cccc(Br)c2)cc1.
What is the InChIKey of 2-(3-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one?
The InChIKey is LKQWCYZZWABQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrNO3/c1-30-21-12-10-18(11-13-21)22-23(19-8-5-9-20(26)16-19)27(25(29)24(22)28)15-14-17-6-3-2-4-7-17/h2-13,16,23,28H,14-15H2,1H3.
What are the key properties of 2-(3-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one?
2-(3-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one has a molecular weight of 464.36 g/mol, XLogP of 5.55, 6 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-methoxyphenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 50774337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).