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

C21H25Br2NO3 — CID 139426678

IUPAC2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-propylacetamide
SMILESCCCNC(=O)COc1cc(Br)c(Cc2ccc(O)c(C(C)C)c2)c(Br)c1
InChIInChI=1S/C21H25Br2NO3/c1-4-7-24-21(26)12-27-15-10-18(22)17(19(23)11-15)9-14-5-6-20(25)16(8-14)13(2)3/h5-6,8,10-11,13,25H,4,7,9,12H2,1-3H3,(H,24,26)
InChIKeyWHJGVCQRCQAZOJ-UHFFFAOYSA-N
MW499.24 g/mol
LogP5.54
Rot. Bonds8

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

2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-propylacetamide (PubChem CID 139426678) has the molecular formula C21H25Br2NO3 and a molecular weight of 499.24 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-propylacetamide.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-propylacetamide
PubChem CID139426678
Molecular FormulaC21H25Br2NO3
Molecular Weight499.24 g/mol
Exact Mass497.02
IUPAC Name2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-propylacetamide
SMILESCCCNC(=O)COc1cc(Br)c(Cc2ccc(O)c(C(C)C)c2)c(Br)c1
InChIInChI=1S/C21H25Br2NO3/c1-4-7-24-21(26)12-27-15-10-18(22)17(19(23)11-15)9-14-5-6-20(25)16(8-14)13(2)3/h5-6,8,10-11,13,25H,4,7,9,12H2,1-3H3,(H,24,26)
InChIKeyWHJGVCQRCQAZOJ-UHFFFAOYSA-N
XLogP5.54
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.24
LogP ≤ 55.54
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-prop-2-enylacetamide
CID 134249295
2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-propylacetamide
CID 134249318
N-ethyl-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249644
2-(2-bromo-4-phenylphenoxy)-N-(2-methoxyethyl)acetamide
CID 1568269
2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide
CID 139426699
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-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2-difluoroethyl)acetamide
CID 139426710
2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2-difluoroethyl)acetamide
CID 139426716
2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 139426717
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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-propylacetamide?
The IUPAC name of 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-propylacetamide (CID 139426678) is 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-propylacetamide.
What is the SMILES notation for 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-propylacetamide?
The canonical SMILES for 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-propylacetamide is CCCNC(=O)COc1cc(Br)c(Cc2ccc(O)c(C(C)C)c2)c(Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-propylacetamide?
The InChIKey is WHJGVCQRCQAZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Br2NO3/c1-4-7-24-21(26)12-27-15-10-18(22)17(19(23)11-15)9-14-5-6-20(25)16(8-14)13(2)3/h5-6,8,10-11,13,25H,4,7,9,12H2,1-3H3,(H,24,26).
What are the key properties of 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-propylacetamide?
2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-propylacetamide has a molecular weight of 499.24 g/mol, XLogP of 5.54, 8 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-propylacetamide is sourced from PubChem (CID 139426678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).