2-bromo-4-[(4-ethyl-2,6-dimethylphenyl)methyl]-6-propan-2-ylphenol

C20H25BrO — CID 174546335

IUPAC2-bromo-4-[(4-ethyl-2,6-dimethylphenyl)methyl]-6-propan-2-ylphenol
SMILESCCc1cc(C)c(Cc2cc(Br)c(O)c(C(C)C)c2)c(C)c1
InChIInChI=1S/C20H25BrO/c1-6-15-7-13(4)18(14(5)8-15)10-16-9-17(12(2)3)20(22)19(21)11-16/h7-9,11-12,22H,6,10H2,1-5H3
InChIKeyJAJSMTBAEIAHQS-UHFFFAOYSA-N
MW361.32 g/mol
LogP6.05
Rot. Bonds4

About 2-bromo-4-[(4-ethyl-2,6-dimethylphenyl)methyl]-6-propan-2-ylphenol

2-bromo-4-[(4-ethyl-2,6-dimethylphenyl)methyl]-6-propan-2-ylphenol (PubChem CID 174546335) has the molecular formula C20H25BrO and a molecular weight of 361.32 g/mol. Its IUPAC name is 2-bromo-4-[(4-ethyl-2,6-dimethylphenyl)methyl]-6-propan-2-ylphenol.

Molecular Properties

Compound Name2-bromo-4-[(4-ethyl-2,6-dimethylphenyl)methyl]-6-propan-2-ylphenol
PubChem CID174546335
Molecular FormulaC20H25BrO
Molecular Weight361.32 g/mol
Exact Mass360.11
IUPAC Name2-bromo-4-[(4-ethyl-2,6-dimethylphenyl)methyl]-6-propan-2-ylphenol
SMILESCCc1cc(C)c(Cc2cc(Br)c(O)c(C(C)C)c2)c(C)c1
InChIInChI=1S/C20H25BrO/c1-6-15-7-13(4)18(14(5)8-15)10-16-9-17(12(2)3)20(22)19(21)11-16/h7-9,11-12,22H,6,10H2,1-5H3
InChIKeyJAJSMTBAEIAHQS-UHFFFAOYSA-N
XLogP6.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.32
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(4-ethyl-2,6-dimethylphenyl)methyl]-6-propan-2-ylphenol?
The IUPAC name of 2-bromo-4-[(4-ethyl-2,6-dimethylphenyl)methyl]-6-propan-2-ylphenol (CID 174546335) is 2-bromo-4-[(4-ethyl-2,6-dimethylphenyl)methyl]-6-propan-2-ylphenol.
What is the SMILES notation for 2-bromo-4-[(4-ethyl-2,6-dimethylphenyl)methyl]-6-propan-2-ylphenol?
The canonical SMILES for 2-bromo-4-[(4-ethyl-2,6-dimethylphenyl)methyl]-6-propan-2-ylphenol is CCc1cc(C)c(Cc2cc(Br)c(O)c(C(C)C)c2)c(C)c1.
What is the InChIKey of 2-bromo-4-[(4-ethyl-2,6-dimethylphenyl)methyl]-6-propan-2-ylphenol?
The InChIKey is JAJSMTBAEIAHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrO/c1-6-15-7-13(4)18(14(5)8-15)10-16-9-17(12(2)3)20(22)19(21)11-16/h7-9,11-12,22H,6,10H2,1-5H3.
What are the key properties of 2-bromo-4-[(4-ethyl-2,6-dimethylphenyl)methyl]-6-propan-2-ylphenol?
2-bromo-4-[(4-ethyl-2,6-dimethylphenyl)methyl]-6-propan-2-ylphenol has a molecular weight of 361.32 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(4-ethyl-2,6-dimethylphenyl)methyl]-6-propan-2-ylphenol is sourced from PubChem (CID 174546335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).