2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-ethoxybenzene

C17H18BrClO — CID 104661522

IUPAC2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-ethoxybenzene
SMILESCCOc1ccc(C(Cl)Cc2cccc(C)c2)cc1Br
InChIInChI=1S/C17H18BrClO/c1-3-20-17-8-7-14(11-15(17)18)16(19)10-13-6-4-5-12(2)9-13/h4-9,11,16H,3,10H2,1-2H3
InChIKeyIXXCFHHCYXDJQU-UHFFFAOYSA-N
MW353.69 g/mol
LogP5.68
Rot. Bonds5

About 2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-ethoxybenzene

2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-ethoxybenzene (PubChem CID 104661522) has the molecular formula C17H18BrClO and a molecular weight of 353.69 g/mol. Its IUPAC name is 2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-ethoxybenzene.

Molecular Properties

Compound Name2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-ethoxybenzene
PubChem CID104661522
Molecular FormulaC17H18BrClO
Molecular Weight353.69 g/mol
Exact Mass352.02
IUPAC Name2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-ethoxybenzene
SMILESCCOc1ccc(C(Cl)Cc2cccc(C)c2)cc1Br
InChIInChI=1S/C17H18BrClO/c1-3-20-17-8-7-14(11-15(17)18)16(19)10-13-6-4-5-12(2)9-13/h4-9,11,16H,3,10H2,1-2H3
InChIKeyIXXCFHHCYXDJQU-UHFFFAOYSA-N
XLogP5.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.69
LogP ≤ 55.68
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

2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-methoxybenzene
CID 55200198
2-bromo-4-[1-bromo-2-(3-methylphenyl)ethyl]-1-ethoxybenzene
CID 104661726
2-bromo-4-(1-chlorobutyl)-1-ethoxybenzene
CID 104661505
1-butoxy-4-[1-chloro-2-(3-methylphenyl)ethyl]benzene
CID 63543740
2-bromo-6-[1-chloro-2-(3-methylphenyl)ethyl]naphthalene
CID 115354481
2-bromo-4-(1-chloroethyl)-1-ethoxybenzene
CID 104661534
2-bromo-4-[1-bromo-2-(3-fluorophenyl)ethyl]-1-ethoxybenzene
CID 104661676
4-[1-chloro-2-(3-methylphenyl)ethyl]-1-fluoro-2-methoxybenzene
CID 81284301
1-(3-bromo-4-ethoxyphenyl)-2-(3-methoxyphenyl)ethanol
CID 104661137
2-bromo-4-[chloro-(3-chlorophenyl)methyl]-1-ethoxybenzene
CID 104661483
2-bromo-4-[chloro-(2-fluoro-5-methylphenyl)methyl]-1-ethoxybenzene
CID 104661476
1-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2-chloro-3-methylbenzene
CID 104661490

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-ethoxybenzene?
The IUPAC name of 2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-ethoxybenzene (CID 104661522) is 2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-ethoxybenzene.
What is the SMILES notation for 2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-ethoxybenzene?
The canonical SMILES for 2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-ethoxybenzene is CCOc1ccc(C(Cl)Cc2cccc(C)c2)cc1Br.
What is the InChIKey of 2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-ethoxybenzene?
The InChIKey is IXXCFHHCYXDJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClO/c1-3-20-17-8-7-14(11-15(17)18)16(19)10-13-6-4-5-12(2)9-13/h4-9,11,16H,3,10H2,1-2H3.
What are the key properties of 2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-ethoxybenzene?
2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-ethoxybenzene has a molecular weight of 353.69 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-ethoxybenzene is sourced from PubChem (CID 104661522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).