2-[3-bromo-4-[[4-hydroxy-3-(3-methylphenyl)phenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone

C27H28BrNO3 — CID 158078526

IUPAC2-[3-bromo-4-[[4-hydroxy-3-(3-methylphenyl)phenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone
SMILESCc1cccc(-c2cc(Cc3c(C)cc(OCC(=O)N4CCCC4)cc3Br)ccc2O)c1
InChIInChI=1S/C27H28BrNO3/c1-18-6-5-7-21(12-18)24-15-20(8-9-26(24)30)14-23-19(2)13-22(16-25(23)28)32-17-27(31)29-10-3-4-11-29/h5-9,12-13,15-16,30H,3-4,10-11,14,17H2,1-2H3
InChIKeyFMQXFUAIEBMZRI-UHFFFAOYSA-N
MW494.43 g/mol
LogP6.03
Rot. Bonds6

About 2-[3-bromo-4-[[4-hydroxy-3-(3-methylphenyl)phenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone

2-[3-bromo-4-[[4-hydroxy-3-(3-methylphenyl)phenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 158078526) has the molecular formula C27H28BrNO3 and a molecular weight of 494.43 g/mol. Its IUPAC name is 2-[3-bromo-4-[[4-hydroxy-3-(3-methylphenyl)phenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-bromo-4-[[4-hydroxy-3-(3-methylphenyl)phenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID158078526
Molecular FormulaC27H28BrNO3
Molecular Weight494.43 g/mol
Exact Mass493.13
IUPAC Name2-[3-bromo-4-[[4-hydroxy-3-(3-methylphenyl)phenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone
SMILESCc1cccc(-c2cc(Cc3c(C)cc(OCC(=O)N4CCCC4)cc3Br)ccc2O)c1
InChIInChI=1S/C27H28BrNO3/c1-18-6-5-7-21(12-18)24-15-20(8-9-26(24)30)14-23-19(2)13-22(16-25(23)28)32-17-27(31)29-10-3-4-11-29/h5-9,12-13,15-16,30H,3-4,10-11,14,17H2,1-2H3
InChIKeyFMQXFUAIEBMZRI-UHFFFAOYSA-N
XLogP6.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.43
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-bromo-4-[[4-hydroxy-3-(3-methylphenyl)phenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone 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

1-{[(1-Bromo-2-naphthyl)oxy]acetyl}pyrrolidine
CID 703709
1-{[(6-Bromo-2-naphthyl)oxy]acetyl}pyrrolidine
CID 2994958
2-(1-bromonaphthalen-2-yl)oxy-N,N-diethylacetamide
CID 668313
2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N-methylacetamide
CID 155686138
2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N-methylacetamide
CID 155686182
2-[3-Bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone
CID 155686198
4-[[3-Bromo-4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol
CID 57212826
2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-phenylethyl)acetamide
CID 139426652
2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-propylacetamide
CID 139426678
N-benzyl-2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]acetamide
CID 139426691
2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide
CID 139426809
2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N,N-dimethylacetamide
CID 139426831

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-[[4-hydroxy-3-(3-methylphenyl)phenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[3-bromo-4-[[4-hydroxy-3-(3-methylphenyl)phenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone (CID 158078526) is 2-[3-bromo-4-[[4-hydroxy-3-(3-methylphenyl)phenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[3-bromo-4-[[4-hydroxy-3-(3-methylphenyl)phenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[3-bromo-4-[[4-hydroxy-3-(3-methylphenyl)phenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone is Cc1cccc(-c2cc(Cc3c(C)cc(OCC(=O)N4CCCC4)cc3Br)ccc2O)c1.
What is the InChIKey of 2-[3-bromo-4-[[4-hydroxy-3-(3-methylphenyl)phenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is FMQXFUAIEBMZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrNO3/c1-18-6-5-7-21(12-18)24-15-20(8-9-26(24)30)14-23-19(2)13-22(16-25(23)28)32-17-27(31)29-10-3-4-11-29/h5-9,12-13,15-16,30H,3-4,10-11,14,17H2,1-2H3.
What are the key properties of 2-[3-bromo-4-[[4-hydroxy-3-(3-methylphenyl)phenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone?
2-[3-bromo-4-[[4-hydroxy-3-(3-methylphenyl)phenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 494.43 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-[[4-hydroxy-3-(3-methylphenyl)phenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 158078526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).