(4-bromo-2-methoxyphenyl)-(4-butan-2-ylphenyl)methanol

C18H21BrO2 — CID 115369721

IUPAC(4-bromo-2-methoxyphenyl)-(4-butan-2-ylphenyl)methanol
SMILESCCC(C)c1ccc(C(O)c2ccc(Br)cc2OC)cc1
InChIInChI=1S/C18H21BrO2/c1-4-12(2)13-5-7-14(8-6-13)18(20)16-10-9-15(19)11-17(16)21-3/h5-12,18,20H,4H2,1-3H3
InChIKeyCQBIXTQXMVWCCN-UHFFFAOYSA-N
MW349.27 g/mol
LogP5.05
Rot. Bonds5

About (4-bromo-2-methoxyphenyl)-(4-butan-2-ylphenyl)methanol

(4-bromo-2-methoxyphenyl)-(4-butan-2-ylphenyl)methanol (PubChem CID 115369721) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is (4-bromo-2-methoxyphenyl)-(4-butan-2-ylphenyl)methanol.

Molecular Properties

Compound Name(4-bromo-2-methoxyphenyl)-(4-butan-2-ylphenyl)methanol
PubChem CID115369721
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name(4-bromo-2-methoxyphenyl)-(4-butan-2-ylphenyl)methanol
SMILESCCC(C)c1ccc(C(O)c2ccc(Br)cc2OC)cc1
InChIInChI=1S/C18H21BrO2/c1-4-12(2)13-5-7-14(8-6-13)18(20)16-10-9-15(19)11-17(16)21-3/h5-12,18,20H,4H2,1-3H3
InChIKeyCQBIXTQXMVWCCN-UHFFFAOYSA-N
XLogP5.05
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.27
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-2-methoxyphenyl)-[4-(2-methylpropyl)phenyl]methanol
CID 115369706
(3-bromo-4-methoxyphenyl)-(4-bromo-2-methoxyphenyl)methanol
CID 115369701
(4-bromo-2-methoxyphenyl)-(2,5-dibromophenyl)methanol
CID 115369715
(4-bromo-2-methoxyphenyl)-(3-fluoro-5-methylphenyl)methanol
CID 115823095
(4-bromo-2-methoxyphenyl)-(5-methylthiophen-3-yl)methanol
CID 115807569
(4-bromo-2-methoxyphenyl)-(3-propan-2-yloxyphenyl)methanol
CID 115824010
1-(4-bromo-2-methoxyphenyl)butan-1-ol
CID 115780858
1-(4-bromo-2-methoxyphenyl)pentan-1-ol
CID 115783251
4-bromo-2-[(4-butan-2-ylphenoxy)methyl]-1-methoxybenzene
CID 107667675
4-bromo-1-[bromo-(4-propan-2-ylphenyl)methyl]-2-methoxybenzene
CID 115369884
(1R,2S)-1-amino-1-(4-bromo-2-methoxyphenyl)propan-2-ol
CID 130727947
2-amino-1-(4-bromo-2-methoxyphenyl)propan-1-ol
CID 82623849

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methoxyphenyl)-(4-butan-2-ylphenyl)methanol?
The IUPAC name of (4-bromo-2-methoxyphenyl)-(4-butan-2-ylphenyl)methanol (CID 115369721) is (4-bromo-2-methoxyphenyl)-(4-butan-2-ylphenyl)methanol.
What is the SMILES notation for (4-bromo-2-methoxyphenyl)-(4-butan-2-ylphenyl)methanol?
The canonical SMILES for (4-bromo-2-methoxyphenyl)-(4-butan-2-ylphenyl)methanol is CCC(C)c1ccc(C(O)c2ccc(Br)cc2OC)cc1.
What is the InChIKey of (4-bromo-2-methoxyphenyl)-(4-butan-2-ylphenyl)methanol?
The InChIKey is CQBIXTQXMVWCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO2/c1-4-12(2)13-5-7-14(8-6-13)18(20)16-10-9-15(19)11-17(16)21-3/h5-12,18,20H,4H2,1-3H3.
What are the key properties of (4-bromo-2-methoxyphenyl)-(4-butan-2-ylphenyl)methanol?
(4-bromo-2-methoxyphenyl)-(4-butan-2-ylphenyl)methanol has a molecular weight of 349.27 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methoxyphenyl)-(4-butan-2-ylphenyl)methanol is sourced from PubChem (CID 115369721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).