1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-iodo-3-methylbenzene

C16H16BrIO — CID 114029620

IUPAC1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-iodo-3-methylbenzene
SMILESCOc1cccc(CC(Br)c2cccc(C)c2I)c1
InChIInChI=1S/C16H16BrIO/c1-11-5-3-8-14(16(11)18)15(17)10-12-6-4-7-13(9-12)19-2/h3-9,15H,10H2,1-2H3
InChIKeyVGGTWYIEWRRUPF-UHFFFAOYSA-N
MW431.11 g/mol
LogP5.29
Rot. Bonds4

About 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-iodo-3-methylbenzene

1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-iodo-3-methylbenzene (PubChem CID 114029620) has the molecular formula C16H16BrIO and a molecular weight of 431.11 g/mol. Its IUPAC name is 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-iodo-3-methylbenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-iodo-3-methylbenzene
PubChem CID114029620
Molecular FormulaC16H16BrIO
Molecular Weight431.11 g/mol
Exact Mass429.94
IUPAC Name1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-iodo-3-methylbenzene
SMILESCOc1cccc(CC(Br)c2cccc(C)c2I)c1
InChIInChI=1S/C16H16BrIO/c1-11-5-3-8-14(16(11)18)15(17)10-12-6-4-7-13(9-12)19-2/h3-9,15H,10H2,1-2H3
InChIKeyVGGTWYIEWRRUPF-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 ≤ 500431.11
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-methoxybenzene
CID 63018011
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,3-dichlorobenzene
CID 55224657
2-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-chloro-1-methylbenzene
CID 82890425
3-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,5-dimethylthiophene
CID 63440545
2-[1-bromo-2-(3-methoxyphenyl)ethyl]-1-ethoxy-4-methylbenzene
CID 63447610
1-[2-bromo-2-(3-iodophenyl)ethyl]-3-methoxybenzene
CID 55224846
1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-iodo-3-methylbenzene
CID 114029621
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-chloro-4-methoxybenzene
CID 63443659
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,4,5-trifluorobenzene
CID 103304439
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050350
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-methylbenzene
CID 63437571
2-(3-methoxyphenyl)-1-(2-methylphenyl)ethanol
CID 61262736

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-iodo-3-methylbenzene?
The IUPAC name of 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-iodo-3-methylbenzene (CID 114029620) is 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-iodo-3-methylbenzene.
What is the SMILES notation for 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-iodo-3-methylbenzene?
The canonical SMILES for 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-iodo-3-methylbenzene is COc1cccc(CC(Br)c2cccc(C)c2I)c1.
What is the InChIKey of 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-iodo-3-methylbenzene?
The InChIKey is VGGTWYIEWRRUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrIO/c1-11-5-3-8-14(16(11)18)15(17)10-12-6-4-7-13(9-12)19-2/h3-9,15H,10H2,1-2H3.
What are the key properties of 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-iodo-3-methylbenzene?
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-iodo-3-methylbenzene has a molecular weight of 431.11 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 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-iodo-3-methylbenzene is sourced from PubChem (CID 114029620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).