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

C20H23Br2NO3 — CID 139426809

IUPAC2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide
SMILESCC(C)c1cc(Cc2c(Br)cc(OCC(=O)N(C)C)cc2Br)ccc1O
InChIInChI=1S/C20H23Br2NO3/c1-12(2)15-7-13(5-6-19(15)24)8-16-17(21)9-14(10-18(16)22)26-11-20(25)23(3)4/h5-7,9-10,12,24H,8,11H2,1-4H3
InChIKeyGVSLRLPLRNFIKK-UHFFFAOYSA-N
MW485.22 g/mol
LogP5.10
Rot. Bonds6

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

2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide (PubChem CID 139426809) has the molecular formula C20H23Br2NO3 and a molecular weight of 485.22 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide
PubChem CID139426809
Molecular FormulaC20H23Br2NO3
Molecular Weight485.22 g/mol
Exact Mass483.00
IUPAC Name2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide
SMILESCC(C)c1cc(Cc2c(Br)cc(OCC(=O)N(C)C)cc2Br)ccc1O
InChIInChI=1S/C20H23Br2NO3/c1-12(2)15-7-13(5-6-19(15)24)8-16-17(21)9-14(10-18(16)22)26-11-20(25)23(3)4/h5-7,9-10,12,24H,8,11H2,1-4H3
InChIKeyGVSLRLPLRNFIKK-UHFFFAOYSA-N
XLogP5.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.22
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]-N,N-dimethylacetamide
CID 155534195
2-[3,5-Dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetic acid
CID 132145549
2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N,N-dimethylacetamide
CID 134249290
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
1-[3,5-Dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5,5-trifluoropentan-2-one
CID 157656382
1-[3,5-Dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one
CID 158026430
1-[3,5-Dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluoropentan-2-one
CID 160400767
1-[3,5-Dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluorohexan-2-one
CID 158499468
1-[3,5-Dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluorohexan-2-one
CID 158829678

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide (CID 139426809) is 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide is CC(C)c1cc(Cc2c(Br)cc(OCC(=O)N(C)C)cc2Br)ccc1O.
What is the InChIKey of 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide?
The InChIKey is GVSLRLPLRNFIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Br2NO3/c1-12(2)15-7-13(5-6-19(15)24)8-16-17(21)9-14(10-18(16)22)26-11-20(25)23(3)4/h5-7,9-10,12,24H,8,11H2,1-4H3.
What are the key properties of 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide?
2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide has a molecular weight of 485.22 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 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,N-dimethylacetamide is sourced from PubChem (CID 139426809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).