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

C16H16BrClO — CID 63434314

IUPAC4-bromo-2-[chloro-(4-methylphenyl)methyl]-1-ethoxybenzene
SMILESCCOc1ccc(Br)cc1C(Cl)c1ccc(C)cc1
InChIInChI=1S/C16H16BrClO/c1-3-19-15-9-8-13(17)10-14(15)16(18)12-6-4-11(2)5-7-12/h4-10,16H,3H2,1-2H3
InChIKeyYAKIMKVLCKJKAA-UHFFFAOYSA-N
MW339.66 g/mol
LogP5.48
Rot. Bonds4

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

4-bromo-2-[chloro-(4-methylphenyl)methyl]-1-ethoxybenzene (PubChem CID 63434314) has the molecular formula C16H16BrClO and a molecular weight of 339.66 g/mol. Its IUPAC name is 4-bromo-2-[chloro-(4-methylphenyl)methyl]-1-ethoxybenzene.

Molecular Properties

Compound Name4-bromo-2-[chloro-(4-methylphenyl)methyl]-1-ethoxybenzene
PubChem CID63434314
Molecular FormulaC16H16BrClO
Molecular Weight339.66 g/mol
Exact Mass338.01
IUPAC Name4-bromo-2-[chloro-(4-methylphenyl)methyl]-1-ethoxybenzene
SMILESCCOc1ccc(Br)cc1C(Cl)c1ccc(C)cc1
InChIInChI=1S/C16H16BrClO/c1-3-19-15-9-8-13(17)10-14(15)16(18)12-6-4-11(2)5-7-12/h4-10,16H,3H2,1-2H3
InChIKeyYAKIMKVLCKJKAA-UHFFFAOYSA-N
XLogP5.48
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 ≤ 55.48
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-bromo-4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63434564
4-bromo-2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1-ethoxybenzene
CID 81289227
(5-bromo-2-ethoxyphenyl)-(4-bromophenyl)methanol
CID 61081643
4-bromo-1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63434442
3-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-4-methylthiophene
CID 79808236
2-bromo-5-[(5-bromo-2-ethoxyphenyl)-chloromethyl]furan
CID 63434186
2-bromo-5-[(5-bromo-2-ethoxyphenyl)-chloromethyl]thiophene
CID 63434185
4-bromo-2-[chloro-(4-ethoxyphenyl)methyl]-1-iodobenzene
CID 114033411
1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-4-chloro-2-fluorobenzene
CID 63434698
4-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-1-methoxybenzene
CID 63427655
2-chloro-4-[chloro-(2-ethoxy-5-methylphenyl)methyl]-1-fluorobenzene
CID 82879816
1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-chloro-3-fluorobenzene
CID 81461836

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[chloro-(4-methylphenyl)methyl]-1-ethoxybenzene?
The IUPAC name of 4-bromo-2-[chloro-(4-methylphenyl)methyl]-1-ethoxybenzene (CID 63434314) is 4-bromo-2-[chloro-(4-methylphenyl)methyl]-1-ethoxybenzene.
What is the SMILES notation for 4-bromo-2-[chloro-(4-methylphenyl)methyl]-1-ethoxybenzene?
The canonical SMILES for 4-bromo-2-[chloro-(4-methylphenyl)methyl]-1-ethoxybenzene is CCOc1ccc(Br)cc1C(Cl)c1ccc(C)cc1.
What is the InChIKey of 4-bromo-2-[chloro-(4-methylphenyl)methyl]-1-ethoxybenzene?
The InChIKey is YAKIMKVLCKJKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO/c1-3-19-15-9-8-13(17)10-14(15)16(18)12-6-4-11(2)5-7-12/h4-10,16H,3H2,1-2H3.
What are the key properties of 4-bromo-2-[chloro-(4-methylphenyl)methyl]-1-ethoxybenzene?
4-bromo-2-[chloro-(4-methylphenyl)methyl]-1-ethoxybenzene has a molecular weight of 339.66 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[chloro-(4-methylphenyl)methyl]-1-ethoxybenzene is sourced from PubChem (CID 63434314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).