4-[bromo-(4-ethoxyphenyl)methyl]-2-methoxy-1-methylbenzene

C17H19BrO2 — CID 63437396

IUPAC4-[bromo-(4-ethoxyphenyl)methyl]-2-methoxy-1-methylbenzene
SMILESCCOc1ccc(C(Br)c2ccc(C)c(OC)c2)cc1
InChIInChI=1S/C17H19BrO2/c1-4-20-15-9-7-13(8-10-15)17(18)14-6-5-12(2)16(11-14)19-3/h5-11,17H,4H2,1-3H3
InChIKeyLZUHMANMIHPJBR-UHFFFAOYSA-N
MW335.24 g/mol
LogP4.89
Rot. Bonds5

About 4-[bromo-(4-ethoxyphenyl)methyl]-2-methoxy-1-methylbenzene

4-[bromo-(4-ethoxyphenyl)methyl]-2-methoxy-1-methylbenzene (PubChem CID 63437396) has the molecular formula C17H19BrO2 and a molecular weight of 335.24 g/mol. Its IUPAC name is 4-[bromo-(4-ethoxyphenyl)methyl]-2-methoxy-1-methylbenzene.

Molecular Properties

Compound Name4-[bromo-(4-ethoxyphenyl)methyl]-2-methoxy-1-methylbenzene
PubChem CID63437396
Molecular FormulaC17H19BrO2
Molecular Weight335.24 g/mol
Exact Mass334.06
IUPAC Name4-[bromo-(4-ethoxyphenyl)methyl]-2-methoxy-1-methylbenzene
SMILESCCOc1ccc(C(Br)c2ccc(C)c(OC)c2)cc1
InChIInChI=1S/C17H19BrO2/c1-4-20-15-9-7-13(8-10-15)17(18)14-6-5-12(2)16(11-14)19-3/h5-11,17H,4H2,1-3H3
InChIKeyLZUHMANMIHPJBR-UHFFFAOYSA-N
XLogP4.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[bromo-(4-ethoxyphenyl)methyl]-2-fluoro-1-methylbenzene
CID 63437544
4-[bromo-(4-butylphenyl)methyl]-2-methoxy-1-methylbenzene
CID 63439924
3-[bromo-(4-ethoxyphenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 63442220
4-[bromo-(3,4-difluorophenyl)methyl]-2-methoxy-1-methylbenzene
CID 63439681
2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene
CID 104661680
1-[bromo-(4-ethoxyphenyl)methyl]-3,5-dichlorobenzene
CID 55199898
1-[bromo-(4-ethoxyphenyl)methyl]-3-iodobenzene
CID 63437226
2-[bromo-(4-ethoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106880050
2-(3-methoxy-4-methylphenyl)butan-1-ol
CID 139504441
1-[bromo-(4-ethoxyphenyl)methyl]-3-chloro-5-methylbenzene
CID 81324561
1-[bromo-(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene
CID 79217159
4-[chloro-(4-ethoxyphenyl)methyl]-1,2-dimethoxybenzene
CID 61082919

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(4-ethoxyphenyl)methyl]-2-methoxy-1-methylbenzene?
The IUPAC name of 4-[bromo-(4-ethoxyphenyl)methyl]-2-methoxy-1-methylbenzene (CID 63437396) is 4-[bromo-(4-ethoxyphenyl)methyl]-2-methoxy-1-methylbenzene.
What is the SMILES notation for 4-[bromo-(4-ethoxyphenyl)methyl]-2-methoxy-1-methylbenzene?
The canonical SMILES for 4-[bromo-(4-ethoxyphenyl)methyl]-2-methoxy-1-methylbenzene is CCOc1ccc(C(Br)c2ccc(C)c(OC)c2)cc1.
What is the InChIKey of 4-[bromo-(4-ethoxyphenyl)methyl]-2-methoxy-1-methylbenzene?
The InChIKey is LZUHMANMIHPJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO2/c1-4-20-15-9-7-13(8-10-15)17(18)14-6-5-12(2)16(11-14)19-3/h5-11,17H,4H2,1-3H3.
What are the key properties of 4-[bromo-(4-ethoxyphenyl)methyl]-2-methoxy-1-methylbenzene?
4-[bromo-(4-ethoxyphenyl)methyl]-2-methoxy-1-methylbenzene has a molecular weight of 335.24 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(4-ethoxyphenyl)methyl]-2-methoxy-1-methylbenzene is sourced from PubChem (CID 63437396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).