1-[2-bromo-1-[2-bromo-1-(4-methylphenyl)ethoxy]ethyl]-4-methylbenzene

C18H20Br2O — CID 71492886

IUPAC1-[2-bromo-1-[2-bromo-1-(4-methylphenyl)ethoxy]ethyl]-4-methylbenzene
SMILESCc1ccc(C(CBr)OC(CBr)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H20Br2O/c1-13-3-7-15(8-4-13)17(11-19)21-18(12-20)16-9-5-14(2)6-10-16/h3-10,17-18H,11-12H2,1-2H3
InChIKeyIRXKQRHQCXETKZ-UHFFFAOYSA-N
MW412.17 g/mol
LogP5.89
Rot. Bonds6

About 1-[2-bromo-1-[2-bromo-1-(4-methylphenyl)ethoxy]ethyl]-4-methylbenzene

1-[2-bromo-1-[2-bromo-1-(4-methylphenyl)ethoxy]ethyl]-4-methylbenzene (PubChem CID 71492886) has the molecular formula C18H20Br2O and a molecular weight of 412.17 g/mol. Its IUPAC name is 1-[2-bromo-1-[2-bromo-1-(4-methylphenyl)ethoxy]ethyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[2-bromo-1-[2-bromo-1-(4-methylphenyl)ethoxy]ethyl]-4-methylbenzene
PubChem CID71492886
Molecular FormulaC18H20Br2O
Molecular Weight412.17 g/mol
Exact Mass409.99
IUPAC Name1-[2-bromo-1-[2-bromo-1-(4-methylphenyl)ethoxy]ethyl]-4-methylbenzene
SMILESCc1ccc(C(CBr)OC(CBr)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H20Br2O/c1-13-3-7-15(8-4-13)17(11-19)21-18(12-20)16-9-5-14(2)6-10-16/h3-10,17-18H,11-12H2,1-2H3
InChIKeyIRXKQRHQCXETKZ-UHFFFAOYSA-N
XLogP5.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.17
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-1-propan-2-yloxyethyl)-4-methylbenzene
CID 62113839
1-[2-bromo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]-4-methylbenzene
CID 66276376
1-[2-bromo-1-(2-propoxyethoxy)ethyl]-4-methylbenzene
CID 63684889
1-bromo-4-[[2-bromo-1-(4-methylphenyl)ethoxy]methyl]benzene
CID 71492889
1-[2-bromo-1-(cyclopentylmethoxy)ethyl]-4-methylbenzene
CID 66321621
1-(4-bromopentan-2-yl)-4-methylbenzene
CID 64718589
1-(2-bromo-1-butan-2-yloxyethyl)-4-chlorobenzene
CID 30612
1-[1-methoxy-2-[2-methoxy-2-(4-methylphenyl)ethoxy]ethyl]-4-methylbenzene
CID 57166946
1-[1-(3-bromopropoxy)ethyl]-4-methylbenzene
CID 134571150
1-(1-bromopentan-2-yl)-4-methylbenzene
CID 79019482
1-[2-bromo-1-(1-phenylethoxy)ethyl]-4-chlorobenzene
CID 62106906
4-bromo-3-(4-methylphenyl)butan-2-one
CID 90423564

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-1-[2-bromo-1-(4-methylphenyl)ethoxy]ethyl]-4-methylbenzene?
The IUPAC name of 1-[2-bromo-1-[2-bromo-1-(4-methylphenyl)ethoxy]ethyl]-4-methylbenzene (CID 71492886) is 1-[2-bromo-1-[2-bromo-1-(4-methylphenyl)ethoxy]ethyl]-4-methylbenzene.
What is the SMILES notation for 1-[2-bromo-1-[2-bromo-1-(4-methylphenyl)ethoxy]ethyl]-4-methylbenzene?
The canonical SMILES for 1-[2-bromo-1-[2-bromo-1-(4-methylphenyl)ethoxy]ethyl]-4-methylbenzene is Cc1ccc(C(CBr)OC(CBr)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[2-bromo-1-[2-bromo-1-(4-methylphenyl)ethoxy]ethyl]-4-methylbenzene?
The InChIKey is IRXKQRHQCXETKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Br2O/c1-13-3-7-15(8-4-13)17(11-19)21-18(12-20)16-9-5-14(2)6-10-16/h3-10,17-18H,11-12H2,1-2H3.
What are the key properties of 1-[2-bromo-1-[2-bromo-1-(4-methylphenyl)ethoxy]ethyl]-4-methylbenzene?
1-[2-bromo-1-[2-bromo-1-(4-methylphenyl)ethoxy]ethyl]-4-methylbenzene has a molecular weight of 412.17 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-1-[2-bromo-1-(4-methylphenyl)ethoxy]ethyl]-4-methylbenzene is sourced from PubChem (CID 71492886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).