2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-phenylethyl)acetamide

C26H27Br2NO3 — CID 139426652

IUPAC2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-phenylethyl)acetamide
SMILESCC(C)c1cc(Cc2c(Br)cc(OCC(=O)NCCc3ccccc3)cc2Br)ccc1O
InChIInChI=1S/C26H27Br2NO3/c1-17(2)21-12-19(8-9-25(21)30)13-22-23(27)14-20(15-24(22)28)32-16-26(31)29-11-10-18-6-4-3-5-7-18/h3-9,12,14-15,17,30H,10-11,13,16H2,1-2H3,(H,29,31)
InChIKeyCQQOPEGGIUOOFV-UHFFFAOYSA-N
MW561.31 g/mol
LogP6.37
Rot. Bonds9

About 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-phenylethyl)acetamide

2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-phenylethyl)acetamide (PubChem CID 139426652) has the molecular formula C26H27Br2NO3 and a molecular weight of 561.31 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-phenylethyl)acetamide
PubChem CID139426652
Molecular FormulaC26H27Br2NO3
Molecular Weight561.31 g/mol
Exact Mass559.04
IUPAC Name2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-phenylethyl)acetamide
SMILESCC(C)c1cc(Cc2c(Br)cc(OCC(=O)NCCc3ccccc3)cc2Br)ccc1O
InChIInChI=1S/C26H27Br2NO3/c1-17(2)21-12-19(8-9-25(21)30)13-22-23(27)14-20(15-24(22)28)32-16-26(31)29-11-10-18-6-4-3-5-7-18/h3-9,12,14-15,17,30H,10-11,13,16H2,1-2H3,(H,29,31)
InChIKeyCQQOPEGGIUOOFV-UHFFFAOYSA-N
XLogP6.37
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.31
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-(2-phenylethyl)acetamide
CID 134249320
2-(4-bromo-2-methylphenoxy)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 1328823
2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 139426641
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-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N-methylacetamide
CID 155686182
2-(2-bromo-4-fluorophenoxy)-N-[2-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 8134028
2-(4-bromo-2,6-dimethylphenoxy)-N-(2-phenylethyl)acetamide
CID 1191395
2-(4-bromo-3,5-dimethylphenoxy)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 1328382
N-[(2-bromophenyl)methyl]-2-(4-phenylphenoxy)acetamide
CID 54245527
2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-methylacetamide
CID 132160623

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-phenylethyl)acetamide (CID 139426652) is 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-phenylethyl)acetamide is CC(C)c1cc(Cc2c(Br)cc(OCC(=O)NCCc3ccccc3)cc2Br)ccc1O.
What is the InChIKey of 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-phenylethyl)acetamide?
The InChIKey is CQQOPEGGIUOOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Br2NO3/c1-17(2)21-12-19(8-9-25(21)30)13-22-23(27)14-20(15-24(22)28)32-16-26(31)29-11-10-18-6-4-3-5-7-18/h3-9,12,14-15,17,30H,10-11,13,16H2,1-2H3,(H,29,31).
What are the key properties of 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-phenylethyl)acetamide?
2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-phenylethyl)acetamide has a molecular weight of 561.31 g/mol, XLogP of 6.37, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 139426652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).