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

C20H24BrNO4 — CID 139426640

IUPAC2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-methoxyacetamide
SMILESCONC(=O)COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(Br)c1
InChIInChI=1S/C20H24BrNO4/c1-12(2)16-8-14(5-6-19(16)23)9-17-13(3)7-15(10-18(17)21)26-11-20(24)22-25-4/h5-8,10,12,23H,9,11H2,1-4H3,(H,22,24)
InChIKeyQZOGVVCXVNNVLE-UHFFFAOYSA-N
MW422.32 g/mol
LogP4.23
Rot. Bonds7

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

2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-methoxyacetamide (PubChem CID 139426640) has the molecular formula C20H24BrNO4 and a molecular weight of 422.32 g/mol. Its IUPAC name is 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-methoxyacetamide.

Molecular Properties

Compound Name2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-methoxyacetamide
PubChem CID139426640
Molecular FormulaC20H24BrNO4
Molecular Weight422.32 g/mol
Exact Mass421.09
IUPAC Name2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-methoxyacetamide
SMILESCONC(=O)COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(Br)c1
InChIInChI=1S/C20H24BrNO4/c1-12(2)16-8-14(5-6-19(16)23)9-17-13(3)7-15(10-18(17)21)26-11-20(24)22-25-4/h5-8,10,12,23H,9,11H2,1-4H3,(H,22,24)
InChIKeyQZOGVVCXVNNVLE-UHFFFAOYSA-N
XLogP4.23
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-methoxyacetamide
CID 134249275
N-hydroxy-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249285
2-[4-[(4-Hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249288
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
Ethyl 2-[3-bromo-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]acetate
CID 156405143
1-[3-Bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one
CID 158541289
1-[3-Bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]butan-2-one
CID 159723343
2-[2-bromo-4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]phenoxy]-N-hydroxyacetamide
CID 71616930
2-[2-bromo-4-[3-[4-(3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]phenoxy]-N-hydroxyacetamide
CID 89663512
2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-methylacetamide
CID 132160623
2-[3,5-dimethyl-4-[(4-phenylmethoxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-hydroxyacetamide
CID 134249282

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-methoxyacetamide?
The IUPAC name of 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-methoxyacetamide (CID 139426640) is 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-methoxyacetamide.
What is the SMILES notation for 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-methoxyacetamide?
The canonical SMILES for 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-methoxyacetamide is CONC(=O)COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(Br)c1.
What is the InChIKey of 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-methoxyacetamide?
The InChIKey is QZOGVVCXVNNVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO4/c1-12(2)16-8-14(5-6-19(16)23)9-17-13(3)7-15(10-18(17)21)26-11-20(24)22-25-4/h5-8,10,12,23H,9,11H2,1-4H3,(H,22,24).
What are the key properties of 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-methoxyacetamide?
2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-methoxyacetamide has a molecular weight of 422.32 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-methoxyacetamide is sourced from PubChem (CID 139426640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).