4-bromo-2-[(4-butan-2-ylphenoxy)methyl]-1-methoxybenzene

C18H21BrO2 — CID 107667675

IUPAC4-bromo-2-[(4-butan-2-ylphenoxy)methyl]-1-methoxybenzene
SMILESCCC(C)c1ccc(OCc2cc(Br)ccc2OC)cc1
InChIInChI=1S/C18H21BrO2/c1-4-13(2)14-5-8-17(9-6-14)21-12-15-11-16(19)7-10-18(15)20-3/h5-11,13H,4,12H2,1-3H3
InChIKeyHHEZRGHILOZZML-UHFFFAOYSA-N
MW349.27 g/mol
LogP5.55
Rot. Bonds6

About 4-bromo-2-[(4-butan-2-ylphenoxy)methyl]-1-methoxybenzene

4-bromo-2-[(4-butan-2-ylphenoxy)methyl]-1-methoxybenzene (PubChem CID 107667675) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is 4-bromo-2-[(4-butan-2-ylphenoxy)methyl]-1-methoxybenzene.

Molecular Properties

Compound Name4-bromo-2-[(4-butan-2-ylphenoxy)methyl]-1-methoxybenzene
PubChem CID107667675
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name4-bromo-2-[(4-butan-2-ylphenoxy)methyl]-1-methoxybenzene
SMILESCCC(C)c1ccc(OCc2cc(Br)ccc2OC)cc1
InChIInChI=1S/C18H21BrO2/c1-4-13(2)14-5-8-17(9-6-14)21-12-15-11-16(19)7-10-18(15)20-3/h5-11,13H,4,12H2,1-3H3
InChIKeyHHEZRGHILOZZML-UHFFFAOYSA-N
XLogP5.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.27
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-bromo-2-[(4-butan-2-ylphenoxy)methyl]-1-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(5-bromo-2-methoxyphenyl)methoxy]phenol
CID 54971308
2-bromo-4-[(5-bromo-2-methoxyphenyl)methoxy]-1-fluorobenzene
CID 83233054
methyl 4-[(5-bromo-2-methoxyphenyl)methoxy]benzoate
CID 9019523
3-[(4-bromophenoxy)methyl]-4-methoxyaniline
CID 43134652
4-bromo-1-methoxy-2-[(3-methoxyphenoxy)methyl]benzene
CID 60666586
methyl 2-[4-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]acetate
CID 55400234
4-[(2-methoxy-5-propan-2-ylphenyl)methoxy]aniline
CID 82354174
4-bromo-2-[(3-ethylphenoxy)methyl]-1-methoxybenzene
CID 63457370
N-[[5-[(5-bromo-2-methoxyphenyl)methoxy]-2-pyridinyl]methyl]ethanamine
CID 79782055
5-[(5-bromo-2-methoxyphenyl)methoxy]-2-chloro-1,3-dimethylbenzene
CID 63458388
(4-bromo-2-methoxyphenyl)-(4-butan-2-ylphenyl)methanol
CID 115369721
(1S)-1-[4-[(2-methoxy-5-methylphenyl)methoxy]phenyl]propan-1-ol
CID 78934350

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-butan-2-ylphenoxy)methyl]-1-methoxybenzene?
The IUPAC name of 4-bromo-2-[(4-butan-2-ylphenoxy)methyl]-1-methoxybenzene (CID 107667675) is 4-bromo-2-[(4-butan-2-ylphenoxy)methyl]-1-methoxybenzene.
What is the SMILES notation for 4-bromo-2-[(4-butan-2-ylphenoxy)methyl]-1-methoxybenzene?
The canonical SMILES for 4-bromo-2-[(4-butan-2-ylphenoxy)methyl]-1-methoxybenzene is CCC(C)c1ccc(OCc2cc(Br)ccc2OC)cc1.
What is the InChIKey of 4-bromo-2-[(4-butan-2-ylphenoxy)methyl]-1-methoxybenzene?
The InChIKey is HHEZRGHILOZZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO2/c1-4-13(2)14-5-8-17(9-6-14)21-12-15-11-16(19)7-10-18(15)20-3/h5-11,13H,4,12H2,1-3H3.
What are the key properties of 4-bromo-2-[(4-butan-2-ylphenoxy)methyl]-1-methoxybenzene?
4-bromo-2-[(4-butan-2-ylphenoxy)methyl]-1-methoxybenzene has a molecular weight of 349.27 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-butan-2-ylphenoxy)methyl]-1-methoxybenzene is sourced from PubChem (CID 107667675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).