N-[4-(5-bromo-2-methylphenyl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]benzamide

C24H22BrNO3 — CID 157146271

IUPACN-[4-(5-bromo-2-methylphenyl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]benzamide
SMILESCc1ccc(Br)cc1CC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C24H22BrNO3/c1-16-7-10-20(25)14-19(16)15-23(28)22(13-17-8-11-21(27)12-9-17)26-24(29)18-5-3-2-4-6-18/h2-12,14,22,27H,13,15H2,1H3,(H,26,29)
InChIKeyZOXWIRAFDSBAQW-UHFFFAOYSA-N
MW452.35 g/mol
LogP4.62
Rot. Bonds7

About N-[4-(5-bromo-2-methylphenyl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]benzamide

N-[4-(5-bromo-2-methylphenyl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]benzamide (PubChem CID 157146271) has the molecular formula C24H22BrNO3 and a molecular weight of 452.35 g/mol. Its IUPAC name is N-[4-(5-bromo-2-methylphenyl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-(5-bromo-2-methylphenyl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]benzamide
PubChem CID157146271
Molecular FormulaC24H22BrNO3
Molecular Weight452.35 g/mol
Exact Mass451.08
IUPAC NameN-[4-(5-bromo-2-methylphenyl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]benzamide
SMILESCc1ccc(Br)cc1CC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C24H22BrNO3/c1-16-7-10-20(25)14-19(16)15-23(28)22(13-17-8-11-21(27)12-9-17)26-24(29)18-5-3-2-4-6-18/h2-12,14,22,27H,13,15H2,1H3,(H,26,29)
InChIKeyZOXWIRAFDSBAQW-UHFFFAOYSA-N
XLogP4.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[4-(5-bromo-2-methylphenyl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 16773465
2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 53456337
N-[1-(4-hydroxyphenyl)-4-(2-morpholin-4-ylphenyl)-3-oxobutan-2-yl]benzamide
CID 147521395
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 139986804
N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 87926791
N-[1-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17490654
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 174670536
butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 101068161
(2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59127039
methyl (3S)-3-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-(4-hydroxyphenyl)butanoate
CID 70965829

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-bromo-2-methylphenyl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]benzamide?
The IUPAC name of N-[4-(5-bromo-2-methylphenyl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]benzamide (CID 157146271) is N-[4-(5-bromo-2-methylphenyl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[4-(5-bromo-2-methylphenyl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[4-(5-bromo-2-methylphenyl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]benzamide is Cc1ccc(Br)cc1CC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[4-(5-bromo-2-methylphenyl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]benzamide?
The InChIKey is ZOXWIRAFDSBAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrNO3/c1-16-7-10-20(25)14-19(16)15-23(28)22(13-17-8-11-21(27)12-9-17)26-24(29)18-5-3-2-4-6-18/h2-12,14,22,27H,13,15H2,1H3,(H,26,29).
What are the key properties of N-[4-(5-bromo-2-methylphenyl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]benzamide?
N-[4-(5-bromo-2-methylphenyl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]benzamide has a molecular weight of 452.35 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-bromo-2-methylphenyl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]benzamide is sourced from PubChem (CID 157146271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).