[3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylphenyl)methanol

C17H19BrO3 — CID 104661341

IUPAC[3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylphenyl)methanol
SMILESCOCCOc1ccc(C(O)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C17H19BrO3/c1-12-3-5-13(6-4-12)17(19)14-7-8-16(15(18)11-14)21-10-9-20-2/h3-8,11,17,19H,9-10H2,1-2H3
InChIKeyIHCWMJQHKQCRAU-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.86
Rot. Bonds6

About [3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylphenyl)methanol

[3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylphenyl)methanol (PubChem CID 104661341) has the molecular formula C17H19BrO3 and a molecular weight of 351.24 g/mol. Its IUPAC name is [3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylphenyl)methanol.

Molecular Properties

Compound Name[3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylphenyl)methanol
PubChem CID104661341
Molecular FormulaC17H19BrO3
Molecular Weight351.24 g/mol
Exact Mass350.05
IUPAC Name[3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylphenyl)methanol
SMILESCOCCOc1ccc(C(O)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C17H19BrO3/c1-12-3-5-13(6-4-12)17(19)14-7-8-16(15(18)11-14)21-10-9-20-2/h3-8,11,17,19H,9-10H2,1-2H3
InChIKeyIHCWMJQHKQCRAU-UHFFFAOYSA-N
XLogP3.86
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[3-bromo-4-(2-methoxyethoxy)phenyl]propan-1-ol
CID 104663507
[3-bromo-4-(2-methoxyethoxy)phenyl]-(2-fluorophenyl)methanol
CID 104661372
1-[3-bromo-4-(2-methoxyethoxy)phenyl]ethanamine
CID 62911727
2-bromo-4-(1-bromo-2,2-difluoroethyl)-1-(2-methoxyethoxy)benzene
CID 103514667
(3-bromo-4-ethoxyphenyl)-(3-bromo-4-methoxyphenyl)methanol
CID 104661023
(3-bromo-4-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanol
CID 107991347
(3-bromo-4-propoxyphenyl)-(4-fluorophenyl)methanol
CID 104661170
(3-bromo-4-propoxyphenyl)-(4-chlorophenyl)methanol
CID 104661171
2-bromo-1-(3-methoxypropoxy)-4-methylbenzene
CID 60778653
1-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-ethylpropan-1-amine
CID 104658275
2-bromo-4-(1-bromopentyl)-1-(2-methoxyethoxy)benzene
CID 104662326
2-bromo-5-[[3-bromo-4-(2-methoxyethoxy)phenyl]-chloromethyl]thiophene
CID 104662253

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylphenyl)methanol?
The IUPAC name of [3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylphenyl)methanol (CID 104661341) is [3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylphenyl)methanol.
What is the SMILES notation for [3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylphenyl)methanol?
The canonical SMILES for [3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylphenyl)methanol is COCCOc1ccc(C(O)c2ccc(C)cc2)cc1Br.
What is the InChIKey of [3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylphenyl)methanol?
The InChIKey is IHCWMJQHKQCRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO3/c1-12-3-5-13(6-4-12)17(19)14-7-8-16(15(18)11-14)21-10-9-20-2/h3-8,11,17,19H,9-10H2,1-2H3.
What are the key properties of [3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylphenyl)methanol?
[3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylphenyl)methanol has a molecular weight of 351.24 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylphenyl)methanol is sourced from PubChem (CID 104661341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).