1,4-dibromo-2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5-methylbenzene

C16H15Br2ClO — CID 81474199

IUPAC1,4-dibromo-2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5-methylbenzene
SMILESCOc1cccc(CC(Cl)c2cc(Br)c(C)cc2Br)c1
InChIInChI=1S/C16H15Br2ClO/c1-10-6-15(18)13(9-14(10)17)16(19)8-11-4-3-5-12(7-11)20-2/h3-7,9,16H,8H2,1-2H3
InChIKeyOGVVRKSONGJGSU-UHFFFAOYSA-N
MW418.56 g/mol
LogP6.05
Rot. Bonds4

About 1,4-dibromo-2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5-methylbenzene

1,4-dibromo-2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5-methylbenzene (PubChem CID 81474199) has the molecular formula C16H15Br2ClO and a molecular weight of 418.56 g/mol. Its IUPAC name is 1,4-dibromo-2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5-methylbenzene.

Molecular Properties

Compound Name1,4-dibromo-2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5-methylbenzene
PubChem CID81474199
Molecular FormulaC16H15Br2ClO
Molecular Weight418.56 g/mol
Exact Mass415.92
IUPAC Name1,4-dibromo-2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5-methylbenzene
SMILESCOc1cccc(CC(Cl)c2cc(Br)c(C)cc2Br)c1
InChIInChI=1S/C16H15Br2ClO/c1-10-6-15(18)13(9-14(10)17)16(19)8-11-4-3-5-12(7-11)20-2/h3-7,9,16H,8H2,1-2H3
InChIKeyOGVVRKSONGJGSU-UHFFFAOYSA-N
XLogP6.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 56.05
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-chloro-1-[1-chloro-2-(3-methoxyphenyl)ethyl]-4-methoxybenzene
CID 63434678
1-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-4-methoxybenzene
CID 61084057
1-bromo-2-chloro-4-[1-chloro-2-(3-methoxyphenyl)ethyl]benzene
CID 81307279
1,4-dibromo-2-[1-chloro-2-(4-fluorophenyl)ethyl]-5-methylbenzene
CID 81472720
5-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-1,3-dimethylbenzene
CID 65296547
1-bromo-2-[1-chloro-2-(3-chlorophenyl)ethyl]-4,5-dimethoxybenzene
CID 63432399
4-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-1-methylbenzene
CID 63543522
1-chloro-2-(3-methoxyphenyl)ethanamine
CID 67681258
[1-(4-bromo-3-methylphenyl)-2-(3-methoxyphenyl)ethyl]hydrazine
CID 105295298
1-[(2S)-2-bromopropyl]-3-methoxybenzene
CID 129368805
2-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-chloro-1-methylbenzene
CID 82890425
1-(2-bromo-4-chlorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine
CID 107988818

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5-methylbenzene?
The IUPAC name of 1,4-dibromo-2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5-methylbenzene (CID 81474199) is 1,4-dibromo-2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5-methylbenzene.
What is the SMILES notation for 1,4-dibromo-2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5-methylbenzene?
The canonical SMILES for 1,4-dibromo-2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5-methylbenzene is COc1cccc(CC(Cl)c2cc(Br)c(C)cc2Br)c1.
What is the InChIKey of 1,4-dibromo-2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5-methylbenzene?
The InChIKey is OGVVRKSONGJGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2ClO/c1-10-6-15(18)13(9-14(10)17)16(19)8-11-4-3-5-12(7-11)20-2/h3-7,9,16H,8H2,1-2H3.
What are the key properties of 1,4-dibromo-2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5-methylbenzene?
1,4-dibromo-2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5-methylbenzene has a molecular weight of 418.56 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5-methylbenzene is sourced from PubChem (CID 81474199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).