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

C21H26BrNO3 — CID 139426831

IUPAC2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N,N-dimethylacetamide
SMILESCc1cc(OCC(=O)N(C)C)cc(Br)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C21H26BrNO3/c1-13(2)17-9-15(6-7-20(17)24)10-18-14(3)8-16(11-19(18)22)26-12-21(25)23(4)5/h6-9,11,13,24H,10,12H2,1-5H3
InChIKeyHIUKEAXMGDPSPR-UHFFFAOYSA-N
MW420.35 g/mol
LogP4.64
Rot. Bonds6

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

2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N,N-dimethylacetamide (PubChem CID 139426831) has the molecular formula C21H26BrNO3 and a molecular weight of 420.35 g/mol. Its IUPAC name is 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N,N-dimethylacetamide
PubChem CID139426831
Molecular FormulaC21H26BrNO3
Molecular Weight420.35 g/mol
Exact Mass419.11
IUPAC Name2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N,N-dimethylacetamide
SMILESCc1cc(OCC(=O)N(C)C)cc(Br)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C21H26BrNO3/c1-13(2)17-9-15(6-7-20(17)24)10-18-14(3)8-16(11-19(18)22)26-12-21(25)23(4)5/h6-9,11,13,24H,10,12H2,1-5H3
InChIKeyHIUKEAXMGDPSPR-UHFFFAOYSA-N
XLogP4.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Sob-AM2
CID 134249304
2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N,N-dimethylacetamide
CID 134249290
2-(1-bromonaphthalen-2-yl)oxy-N,N-diethylacetamide
CID 668313
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]-N-methylacetamide
CID 155686182
2-[3-Bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone
CID 155686198
Ethyl 2-[3-bromo-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]acetate
CID 156405143
2-[2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N,N-dimethylacetamide
CID 156405198
2-[4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methyl-5-prop-1-en-2-ylphenoxy]-N,N-dimethylacetamide
CID 156405266

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N,N-dimethylacetamide (CID 139426831) is 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N,N-dimethylacetamide is Cc1cc(OCC(=O)N(C)C)cc(Br)c1Cc1ccc(O)c(C(C)C)c1.
What is the InChIKey of 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N,N-dimethylacetamide?
The InChIKey is HIUKEAXMGDPSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO3/c1-13(2)17-9-15(6-7-20(17)24)10-18-14(3)8-16(11-19(18)22)26-12-21(25)23(4)5/h6-9,11,13,24H,10,12H2,1-5H3.
What are the key properties of 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N,N-dimethylacetamide?
2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N,N-dimethylacetamide has a molecular weight of 420.35 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 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,N-dimethylacetamide is sourced from PubChem (CID 139426831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).