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

C16H16BrClO — CID 63460540

IUPAC4-bromo-2-(3-chloro-3-phenylpropyl)-1-methoxybenzene
SMILESCOc1ccc(Br)cc1CCC(Cl)c1ccccc1
InChIInChI=1S/C16H16BrClO/c1-19-16-10-8-14(17)11-13(16)7-9-15(18)12-5-3-2-4-6-12/h2-6,8,10-11,15H,7,9H2,1H3
InChIKeyFEGBHVGOWIXLJL-UHFFFAOYSA-N
MW339.66 g/mol
LogP5.37
Rot. Bonds5

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

4-bromo-2-(3-chloro-3-phenylpropyl)-1-methoxybenzene (PubChem CID 63460540) has the molecular formula C16H16BrClO and a molecular weight of 339.66 g/mol. Its IUPAC name is 4-bromo-2-(3-chloro-3-phenylpropyl)-1-methoxybenzene.

Molecular Properties

Compound Name4-bromo-2-(3-chloro-3-phenylpropyl)-1-methoxybenzene
PubChem CID63460540
Molecular FormulaC16H16BrClO
Molecular Weight339.66 g/mol
Exact Mass338.01
IUPAC Name4-bromo-2-(3-chloro-3-phenylpropyl)-1-methoxybenzene
SMILESCOc1ccc(Br)cc1CCC(Cl)c1ccccc1
InChIInChI=1S/C16H16BrClO/c1-19-16-10-8-14(17)11-13(16)7-9-15(18)12-5-3-2-4-6-12/h2-6,8,10-11,15H,7,9H2,1H3
InChIKeyFEGBHVGOWIXLJL-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

4-bromo-2-(3-chloro-4-methoxybutyl)-1-methoxybenzene
CID 62319479
2-bromo-4-(3-chloro-3-phenylpropyl)-1-methoxybenzene
CID 63460541
4-bromo-2-chloro-1-(3-chloro-3-phenylpropyl)benzene
CID 113471429
1-bromo-2-(3-chloro-3-phenylpropyl)-4-methoxybenzene
CID 65326854
(2R)-4-(5-bromo-2-methoxyphenyl)butan-2-amine
CID 94231283
4-bromo-2-[4-(5-bromo-2-methoxyphenyl)butyl]-1-methoxybenzene
CID 10693794
(5-bromo-2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium
CID 7311451
3-(5-bromo-2-methoxyphenyl)-2-phenylpropan-1-ol
CID 66060063
3-(5-bromo-2-methoxyphenyl)-1-cyclopropylpropan-1-amine
CID 63355272
2-(2-benzyl-3-chloropropyl)-4-bromo-1-methoxybenzene
CID 66034057
1-(3-chloro-3-phenylpropyl)-2-ethoxybenzene
CID 64508912
1-(5-bromo-2-methoxyphenyl)-N-propylhexan-3-amine
CID 63399896

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-chloro-3-phenylpropyl)-1-methoxybenzene?
The IUPAC name of 4-bromo-2-(3-chloro-3-phenylpropyl)-1-methoxybenzene (CID 63460540) is 4-bromo-2-(3-chloro-3-phenylpropyl)-1-methoxybenzene.
What is the SMILES notation for 4-bromo-2-(3-chloro-3-phenylpropyl)-1-methoxybenzene?
The canonical SMILES for 4-bromo-2-(3-chloro-3-phenylpropyl)-1-methoxybenzene is COc1ccc(Br)cc1CCC(Cl)c1ccccc1.
What is the InChIKey of 4-bromo-2-(3-chloro-3-phenylpropyl)-1-methoxybenzene?
The InChIKey is FEGBHVGOWIXLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO/c1-19-16-10-8-14(17)11-13(16)7-9-15(18)12-5-3-2-4-6-12/h2-6,8,10-11,15H,7,9H2,1H3.
What are the key properties of 4-bromo-2-(3-chloro-3-phenylpropyl)-1-methoxybenzene?
4-bromo-2-(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 4-bromo-2-(3-chloro-3-phenylpropyl)-1-methoxybenzene is sourced from PubChem (CID 63460540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).