2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N-methylacetamide

C25H25BrFNO3 — CID 155686182

IUPAC2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cc(C)c(Cc2ccc(O)c(C(C)c3ccc(F)cc3)c2)c(Br)c1
InChIInChI=1S/C25H25BrFNO3/c1-15-10-20(31-14-25(30)28-3)13-23(26)21(15)11-17-4-9-24(29)22(12-17)16(2)18-5-7-19(27)8-6-18/h4-10,12-13,16,29H,11,14H2,1-3H3,(H,28,30)
InChIKeyMBEVLAAMAKDODK-UHFFFAOYSA-N
MW486.38 g/mol
LogP5.47
Rot. Bonds7

About 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N-methylacetamide

2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N-methylacetamide (PubChem CID 155686182) has the molecular formula C25H25BrFNO3 and a molecular weight of 486.38 g/mol. Its IUPAC name is 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N-methylacetamide
PubChem CID155686182
Molecular FormulaC25H25BrFNO3
Molecular Weight486.38 g/mol
Exact Mass485.10
IUPAC Name2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cc(C)c(Cc2ccc(O)c(C(C)c3ccc(F)cc3)c2)c(Br)c1
InChIInChI=1S/C25H25BrFNO3/c1-15-10-20(31-14-25(30)28-3)13-23(26)21(15)11-17-4-9-24(29)22(12-17)16(2)18-5-7-19(27)8-6-18/h4-10,12-13,16,29H,11,14H2,1-3H3,(H,28,30)
InChIKeyMBEVLAAMAKDODK-UHFFFAOYSA-N
XLogP5.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.38
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Sob-AM2
CID 134249304
2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxy-N-methylacetamide
CID 59492672
2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 134249287
N-(2-fluoroethyl)-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249319
N-(2,2-difluoroethyl)-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249328
2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide
CID 139426700
2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 139426701
2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2-difluoroethyl)acetamide
CID 139426716
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]acetic acid
CID 155686155
2-[3-Bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone
CID 155686198
Ethyl 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate
CID 155686310

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N-methylacetamide?
The IUPAC name of 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N-methylacetamide (CID 155686182) is 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N-methylacetamide?
The canonical SMILES for 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N-methylacetamide is CNC(=O)COc1cc(C)c(Cc2ccc(O)c(C(C)c3ccc(F)cc3)c2)c(Br)c1.
What is the InChIKey of 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N-methylacetamide?
The InChIKey is MBEVLAAMAKDODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrFNO3/c1-15-10-20(31-14-25(30)28-3)13-23(26)21(15)11-17-4-9-24(29)22(12-17)16(2)18-5-7-19(27)8-6-18/h4-10,12-13,16,29H,11,14H2,1-3H3,(H,28,30).
What are the key properties of 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N-methylacetamide?
2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N-methylacetamide has a molecular weight of 486.38 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N-methylacetamide is sourced from PubChem (CID 155686182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).