2-bromo-4-(3-chloro-3-phenylpropyl)-1-methoxybenzene

C16H16BrClO — CID 63460541

IUPAC2-bromo-4-(3-chloro-3-phenylpropyl)-1-methoxybenzene
SMILESCOc1ccc(CCC(Cl)c2ccccc2)cc1Br
InChIInChI=1S/C16H16BrClO/c1-19-16-10-8-12(11-14(16)17)7-9-15(18)13-5-3-2-4-6-13/h2-6,8,10-11,15H,7,9H2,1H3
InChIKeyQYBXWYGEPYNJSC-UHFFFAOYSA-N
MW339.66 g/mol
LogP5.37
Rot. Bonds5

About 2-bromo-4-(3-chloro-3-phenylpropyl)-1-methoxybenzene

2-bromo-4-(3-chloro-3-phenylpropyl)-1-methoxybenzene (PubChem CID 63460541) has the molecular formula C16H16BrClO and a molecular weight of 339.66 g/mol. Its IUPAC name is 2-bromo-4-(3-chloro-3-phenylpropyl)-1-methoxybenzene.

Molecular Properties

Compound Name2-bromo-4-(3-chloro-3-phenylpropyl)-1-methoxybenzene
PubChem CID63460541
Molecular FormulaC16H16BrClO
Molecular Weight339.66 g/mol
Exact Mass338.01
IUPAC Name2-bromo-4-(3-chloro-3-phenylpropyl)-1-methoxybenzene
SMILESCOc1ccc(CCC(Cl)c2ccccc2)cc1Br
InChIInChI=1S/C16H16BrClO/c1-19-16-10-8-12(11-14(16)17)7-9-15(18)13-5-3-2-4-6-13/h2-6,8,10-11,15H,7,9H2,1H3
InChIKeyQYBXWYGEPYNJSC-UHFFFAOYSA-N
XLogP5.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.66
LogP ≤ 55.37
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-3-(4-methoxyphenyl)propyl]-1-methoxybenzene
CID 63427270
4-bromo-2-(3-chloro-3-phenylpropyl)-1-methoxybenzene
CID 63460540
1-bromo-2-(3-chloro-3-phenylpropyl)-4-methoxybenzene
CID 65326854
1-(3-bromo-4-methoxyphenyl)heptane-3,4-diol
CID 83926163
N-[(3-bromo-4-methoxyphenyl)methyl]-1-phenylpropan-1-amine
CID 62048590
2-[(3-bromo-4-methoxyphenyl)methylamino]-2-phenylethanol
CID 63182463
4-benzhydryl-2-bromo-1-methoxybenzene
CID 12672614
1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931
N-benzyl-N-[(3-bromo-4-methoxyphenyl)methyl]propan-2-amine
CID 60688895
2-bromo-4-[3-chloro-2-(3-chlorophenyl)propyl]-1-methoxybenzene
CID 79432256
1-(3-bromo-4-methoxyphenyl)-N-ethyl-4-methylpentan-3-amine
CID 54971213
1-bromo-4-[1-chloro-3-(4-methoxyphenyl)propyl]benzene
CID 55199636

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3-chloro-3-phenylpropyl)-1-methoxybenzene?
The IUPAC name of 2-bromo-4-(3-chloro-3-phenylpropyl)-1-methoxybenzene (CID 63460541) is 2-bromo-4-(3-chloro-3-phenylpropyl)-1-methoxybenzene.
What is the SMILES notation for 2-bromo-4-(3-chloro-3-phenylpropyl)-1-methoxybenzene?
The canonical SMILES for 2-bromo-4-(3-chloro-3-phenylpropyl)-1-methoxybenzene is COc1ccc(CCC(Cl)c2ccccc2)cc1Br.
What is the InChIKey of 2-bromo-4-(3-chloro-3-phenylpropyl)-1-methoxybenzene?
The InChIKey is QYBXWYGEPYNJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO/c1-19-16-10-8-12(11-14(16)17)7-9-15(18)13-5-3-2-4-6-13/h2-6,8,10-11,15H,7,9H2,1H3.
What are the key properties of 2-bromo-4-(3-chloro-3-phenylpropyl)-1-methoxybenzene?
2-bromo-4-(3-chloro-3-phenylpropyl)-1-methoxybenzene has a molecular weight of 339.66 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3-chloro-3-phenylpropyl)-1-methoxybenzene is sourced from PubChem (CID 63460541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).