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

C16H16BrClO — CID 55200198

IUPAC2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-methoxybenzene
SMILESCOc1ccc(C(Cl)Cc2cccc(C)c2)cc1Br
InChIInChI=1S/C16H16BrClO/c1-11-4-3-5-12(8-11)9-15(18)13-6-7-16(19-2)14(17)10-13/h3-8,10,15H,9H2,1-2H3
InChIKeyUYBHRYDYWIEUNE-UHFFFAOYSA-N
MW339.66 g/mol
LogP5.29
Rot. Bonds4

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

2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-methoxybenzene (PubChem CID 55200198) has the molecular formula C16H16BrClO and a molecular weight of 339.66 g/mol. Its IUPAC name is 2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-methoxybenzene.

Molecular Properties

Compound Name2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-methoxybenzene
PubChem CID55200198
Molecular FormulaC16H16BrClO
Molecular Weight339.66 g/mol
Exact Mass338.01
IUPAC Name2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-methoxybenzene
SMILESCOc1ccc(C(Cl)Cc2cccc(C)c2)cc1Br
InChIInChI=1S/C16H16BrClO/c1-11-4-3-5-12(8-11)9-15(18)13-6-7-16(19-2)14(17)10-13/h3-8,10,15H,9H2,1-2H3
InChIKeyUYBHRYDYWIEUNE-UHFFFAOYSA-N
XLogP5.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.66
LogP ≤ 55.29
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-ethoxybenzene
CID 104661522
1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(3-methylphenyl)ethanamine
CID 62389754
4-[1-chloro-2-(3-methylphenyl)ethyl]-1-fluoro-2-methoxybenzene
CID 81284301
4-[2-chloro-2-(3-methylphenyl)ethyl]-1,2-dimethoxybenzene
CID 63016812
2-bromo-6-[1-chloro-2-(3-methylphenyl)ethyl]naphthalene
CID 115354481
2-bromo-4-[1-bromo-2-(3-methylphenyl)ethyl]-1-ethoxybenzene
CID 104661726
1-[2-chloro-2-[4-(2-methoxyethyl)phenyl]ethyl]-3-methylbenzene
CID 63429653
3-(3-bromo-4-methoxyphenyl)-2-(3-methylphenyl)propanoic acid
CID 79431801
1-bromo-2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-methylbenzene
CID 81111868
4-[2-(4-bromophenyl)-1-chloroethyl]-1-methoxy-2-methylbenzene
CID 63434623
1-bromo-2-chloro-4-[1-chloro-2-(3-methoxyphenyl)ethyl]benzene
CID 81307279
(3-bromo-4-methoxyphenyl)-[3-(2-methylpropyl)phenyl]methanamine
CID 105050773

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-methoxybenzene?
The IUPAC name of 2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-methoxybenzene (CID 55200198) is 2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-methoxybenzene.
What is the SMILES notation for 2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-methoxybenzene?
The canonical SMILES for 2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-methoxybenzene is COc1ccc(C(Cl)Cc2cccc(C)c2)cc1Br.
What is the InChIKey of 2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-methoxybenzene?
The InChIKey is UYBHRYDYWIEUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO/c1-11-4-3-5-12(8-11)9-15(18)13-6-7-16(19-2)14(17)10-13/h3-8,10,15H,9H2,1-2H3.
What are the key properties of 2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-methoxybenzene?
2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-methoxybenzene has a molecular weight of 339.66 g/mol, XLogP of 5.29, 4 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-methoxybenzene is sourced from PubChem (CID 55200198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).