N-benzyl-2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]acetamide

C26H28BrNO3 — CID 139426691

IUPACN-benzyl-2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]acetamide
SMILESCc1cc(OCC(=O)NCc2ccccc2)cc(Br)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C26H28BrNO3/c1-17(2)22-12-20(9-10-25(22)29)13-23-18(3)11-21(14-24(23)27)31-16-26(30)28-15-19-7-5-4-6-8-19/h4-12,14,17,29H,13,15-16H2,1-3H3,(H,28,30)
InChIKeyBTNJEIJLKSVPHB-UHFFFAOYSA-N
MW482.42 g/mol
LogP5.87
Rot. Bonds8

About N-benzyl-2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]acetamide

N-benzyl-2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]acetamide (PubChem CID 139426691) has the molecular formula C26H28BrNO3 and a molecular weight of 482.42 g/mol. Its IUPAC name is N-benzyl-2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]acetamide
PubChem CID139426691
Molecular FormulaC26H28BrNO3
Molecular Weight482.42 g/mol
Exact Mass481.13
IUPAC NameN-benzyl-2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]acetamide
SMILESCc1cc(OCC(=O)NCc2ccccc2)cc(Br)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C26H28BrNO3/c1-17(2)22-12-20(9-10-25(22)29)13-23-18(3)11-21(14-24(23)27)31-16-26(30)28-15-19-7-5-4-6-8-19/h4-12,14,17,29H,13,15-16H2,1-3H3,(H,28,30)
InChIKeyBTNJEIJLKSVPHB-UHFFFAOYSA-N
XLogP5.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.42
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249644
2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-prop-2-enylacetamide
CID 134249295
1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-5-phenylpentan-2-one
CID 159161743
2-[[2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate;ethane
CID 171083537
N-cyclopropyl-2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetamide
CID 139426697
1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]butan-2-one
CID 159245963
1-amino-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one
CID 159565620
1-(3-hydroxyphenyl)-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one
CID 157389999
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-propan-2-ylacetamide
CID 166119149
2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 139426629
propyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
CID 122498822
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide
CID 139426657

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]acetamide?
The IUPAC name of N-benzyl-2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]acetamide (CID 139426691) is N-benzyl-2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]acetamide.
What is the SMILES notation for N-benzyl-2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]acetamide?
The canonical SMILES for N-benzyl-2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]acetamide is Cc1cc(OCC(=O)NCc2ccccc2)cc(Br)c1Cc1ccc(O)c(C(C)C)c1.
What is the InChIKey of N-benzyl-2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]acetamide?
The InChIKey is BTNJEIJLKSVPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrNO3/c1-17(2)22-12-20(9-10-25(22)29)13-23-18(3)11-21(14-24(23)27)31-16-26(30)28-15-19-7-5-4-6-8-19/h4-12,14,17,29H,13,15-16H2,1-3H3,(H,28,30).
What are the key properties of N-benzyl-2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]acetamide?
N-benzyl-2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]acetamide has a molecular weight of 482.42 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]acetamide is sourced from PubChem (CID 139426691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).