[5-bromo-2-[2-(3-bromophenoxy)ethoxy]-3-methylphenyl]methanol

C16H16Br2O3 — CID 115962143

IUPAC[5-bromo-2-[2-(3-bromophenoxy)ethoxy]-3-methylphenyl]methanol
SMILESCc1cc(Br)cc(CO)c1OCCOc1cccc(Br)c1
InChIInChI=1S/C16H16Br2O3/c1-11-7-14(18)8-12(10-19)16(11)21-6-5-20-15-4-2-3-13(17)9-15/h2-4,7-9,19H,5-6,10H2,1H3
InChIKeyZJMLFGCYBALKHM-UHFFFAOYSA-N
MW416.11 g/mol
LogP4.47
Rot. Bonds6

About [5-bromo-2-[2-(3-bromophenoxy)ethoxy]-3-methylphenyl]methanol

[5-bromo-2-[2-(3-bromophenoxy)ethoxy]-3-methylphenyl]methanol (PubChem CID 115962143) has the molecular formula C16H16Br2O3 and a molecular weight of 416.11 g/mol. Its IUPAC name is [5-bromo-2-[2-(3-bromophenoxy)ethoxy]-3-methylphenyl]methanol.

Molecular Properties

Compound Name[5-bromo-2-[2-(3-bromophenoxy)ethoxy]-3-methylphenyl]methanol
PubChem CID115962143
Molecular FormulaC16H16Br2O3
Molecular Weight416.11 g/mol
Exact Mass413.95
IUPAC Name[5-bromo-2-[2-(3-bromophenoxy)ethoxy]-3-methylphenyl]methanol
SMILESCc1cc(Br)cc(CO)c1OCCOc1cccc(Br)c1
InChIInChI=1S/C16H16Br2O3/c1-11-7-14(18)8-12(10-19)16(11)21-6-5-20-15-4-2-3-13(17)9-15/h2-4,7-9,19H,5-6,10H2,1H3
InChIKeyZJMLFGCYBALKHM-UHFFFAOYSA-N
XLogP4.47
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.11
LogP ≤ 54.47
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

3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]propan-1-ol
CID 112620944
(5-bromo-3-methyl-2-propoxyphenyl)methanol
CID 112621128
[5-bromo-3-methyl-2-(2-phenylethoxy)phenyl]methanol
CID 112621072
[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]methanol
CID 112621049
[5-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methylphenyl]methanol
CID 115962142
2-[2-(3-bromophenoxy)ethoxy]-3-methylbenzaldehyde
CID 115955560
[5-bromo-3-methyl-2-(2-pyridin-2-ylethoxy)phenyl]methanol
CID 112620933
[4-[2-(3-bromophenoxy)ethoxy]phenyl]methanol
CID 60627615
[5-bromo-2-[(2,3-difluorophenyl)methoxy]-3-methylphenyl]methanol
CID 115962216
(5-bromo-2-methoxy-3-methylphenyl)methanol
CID 58993702
[5-bromo-3-methyl-2-(2-pyrazol-1-ylethoxy)phenyl]methanol
CID 112620958
[5-bromo-2-(2-bromoprop-2-enoxy)-3-methylphenyl]methanol
CID 112621176

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-[2-(3-bromophenoxy)ethoxy]-3-methylphenyl]methanol?
The IUPAC name of [5-bromo-2-[2-(3-bromophenoxy)ethoxy]-3-methylphenyl]methanol (CID 115962143) is [5-bromo-2-[2-(3-bromophenoxy)ethoxy]-3-methylphenyl]methanol.
What is the SMILES notation for [5-bromo-2-[2-(3-bromophenoxy)ethoxy]-3-methylphenyl]methanol?
The canonical SMILES for [5-bromo-2-[2-(3-bromophenoxy)ethoxy]-3-methylphenyl]methanol is Cc1cc(Br)cc(CO)c1OCCOc1cccc(Br)c1.
What is the InChIKey of [5-bromo-2-[2-(3-bromophenoxy)ethoxy]-3-methylphenyl]methanol?
The InChIKey is ZJMLFGCYBALKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2O3/c1-11-7-14(18)8-12(10-19)16(11)21-6-5-20-15-4-2-3-13(17)9-15/h2-4,7-9,19H,5-6,10H2,1H3.
What are the key properties of [5-bromo-2-[2-(3-bromophenoxy)ethoxy]-3-methylphenyl]methanol?
[5-bromo-2-[2-(3-bromophenoxy)ethoxy]-3-methylphenyl]methanol has a molecular weight of 416.11 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-[2-(3-bromophenoxy)ethoxy]-3-methylphenyl]methanol is sourced from PubChem (CID 115962143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).