[4-bromo-2-(4-tert-butyl-2-methylphenoxy)phenyl]methanol

C18H21BrO2 — CID 43365121

IUPAC[4-bromo-2-(4-tert-butyl-2-methylphenoxy)phenyl]methanol
SMILESCc1cc(C(C)(C)C)ccc1Oc1cc(Br)ccc1CO
InChIInChI=1S/C18H21BrO2/c1-12-9-14(18(2,3)4)6-8-16(12)21-17-10-15(19)7-5-13(17)11-20/h5-10,20H,11H2,1-4H3
InChIKeyXFWOUAIGTQJJLO-UHFFFAOYSA-N
MW349.27 g/mol
LogP5.34
Rot. Bonds3

About [4-bromo-2-(4-tert-butyl-2-methylphenoxy)phenyl]methanol

[4-bromo-2-(4-tert-butyl-2-methylphenoxy)phenyl]methanol (PubChem CID 43365121) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is [4-bromo-2-(4-tert-butyl-2-methylphenoxy)phenyl]methanol.

Molecular Properties

Compound Name[4-bromo-2-(4-tert-butyl-2-methylphenoxy)phenyl]methanol
PubChem CID43365121
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name[4-bromo-2-(4-tert-butyl-2-methylphenoxy)phenyl]methanol
SMILESCc1cc(C(C)(C)C)ccc1Oc1cc(Br)ccc1CO
InChIInChI=1S/C18H21BrO2/c1-12-9-14(18(2,3)4)6-8-16(12)21-17-10-15(19)7-5-13(17)11-20/h5-10,20H,11H2,1-4H3
InChIKeyXFWOUAIGTQJJLO-UHFFFAOYSA-N
XLogP5.34
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.27
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-bromo-2-(bromomethyl)phenoxy]-4-tert-butyl-2-methylbenzene
CID 107087596
[2-(4-tert-butyl-2-methylphenoxy)-5-fluorophenyl]methanol
CID 43313481
[2-(4-tert-butyl-2-methylphenoxy)-4-methylphenyl]methanamine
CID 63456905
(4-bromo-2-naphthalen-1-yloxyphenyl)methanol
CID 43174100
[2-(5-bromo-2-methylphenoxy)-5-fluorophenyl]methanol
CID 107284920
[2-[2-(aminomethyl)-5-bromophenoxy]phenyl]methanol
CID 63654318
4-tert-butyl-1-[4-(chloromethyl)-3-methylphenoxy]-2-methylbenzene
CID 63567670
[2-(4-bromo-2-methylphenoxy)-5-nitrophenyl]methanol
CID 63216881
[4-(5-bromo-2-methylphenoxy)-6-methyl-3-pyridinyl]methanol
CID 107285369
1-[2-(bromomethyl)-4-chlorophenoxy]-4-tert-butyl-2-methylbenzene
CID 107087609
[4-(4-bromo-2-chlorophenoxy)-3-methylphenyl]methanol
CID 63540802
[4-(4-tert-butyl-2-methylphenoxy)-3-methylphenyl]methanamine
CID 63456904

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(4-tert-butyl-2-methylphenoxy)phenyl]methanol?
The IUPAC name of [4-bromo-2-(4-tert-butyl-2-methylphenoxy)phenyl]methanol (CID 43365121) is [4-bromo-2-(4-tert-butyl-2-methylphenoxy)phenyl]methanol.
What is the SMILES notation for [4-bromo-2-(4-tert-butyl-2-methylphenoxy)phenyl]methanol?
The canonical SMILES for [4-bromo-2-(4-tert-butyl-2-methylphenoxy)phenyl]methanol is Cc1cc(C(C)(C)C)ccc1Oc1cc(Br)ccc1CO.
What is the InChIKey of [4-bromo-2-(4-tert-butyl-2-methylphenoxy)phenyl]methanol?
The InChIKey is XFWOUAIGTQJJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO2/c1-12-9-14(18(2,3)4)6-8-16(12)21-17-10-15(19)7-5-13(17)11-20/h5-10,20H,11H2,1-4H3.
What are the key properties of [4-bromo-2-(4-tert-butyl-2-methylphenoxy)phenyl]methanol?
[4-bromo-2-(4-tert-butyl-2-methylphenoxy)phenyl]methanol has a molecular weight of 349.27 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(4-tert-butyl-2-methylphenoxy)phenyl]methanol is sourced from PubChem (CID 43365121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).