2-[2-(4-bromophenyl)-3-chloropropyl]-4-chloro-1-methoxybenzene

C16H15BrCl2O — CID 79434460

IUPAC2-[2-(4-bromophenyl)-3-chloropropyl]-4-chloro-1-methoxybenzene
SMILESCOc1ccc(Cl)cc1CC(CCl)c1ccc(Br)cc1
InChIInChI=1S/C16H15BrCl2O/c1-20-16-7-6-15(19)9-12(16)8-13(10-18)11-2-4-14(17)5-3-11/h2-7,9,13H,8,10H2,1H3
InChIKeyLJCWOOFMCDWCER-UHFFFAOYSA-N
MW374.11 g/mol
LogP5.68
Rot. Bonds5

About 2-[2-(4-bromophenyl)-3-chloropropyl]-4-chloro-1-methoxybenzene

2-[2-(4-bromophenyl)-3-chloropropyl]-4-chloro-1-methoxybenzene (PubChem CID 79434460) has the molecular formula C16H15BrCl2O and a molecular weight of 374.11 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-3-chloropropyl]-4-chloro-1-methoxybenzene.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-3-chloropropyl]-4-chloro-1-methoxybenzene
PubChem CID79434460
Molecular FormulaC16H15BrCl2O
Molecular Weight374.11 g/mol
Exact Mass371.97
IUPAC Name2-[2-(4-bromophenyl)-3-chloropropyl]-4-chloro-1-methoxybenzene
SMILESCOc1ccc(Cl)cc1CC(CCl)c1ccc(Br)cc1
InChIInChI=1S/C16H15BrCl2O/c1-20-16-7-6-15(19)9-12(16)8-13(10-18)11-2-4-14(17)5-3-11/h2-7,9,13H,8,10H2,1H3
InChIKeyLJCWOOFMCDWCER-UHFFFAOYSA-N
XLogP5.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.11
LogP ≤ 55.68
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-[1-chloro-3-(2-methoxyphenyl)propan-2-yl]benzene
CID 79434338
4-chloro-2-[3-chloro-2-(2-fluorophenyl)propyl]-1-methoxybenzene
CID 79454294
2-(5-bromo-2-methoxyphenyl)-1-(4-chlorophenyl)-N-methylethanamine
CID 63414513
1-bromo-4-[1-chloro-3-(4-chlorophenyl)propan-2-yl]benzene
CID 79434869
1-(4-bromo-2-fluorophenyl)-2-(5-chloro-2-methoxyphenyl)ethanamine
CID 114905993
[2-(5-chloro-2-methoxyphenyl)-1-(3,5-dibromophenyl)ethyl]hydrazine
CID 107979013
4-bromo-2-(3-chloro-2-methylpropyl)-1-methoxybenzene
CID 66033395
2-[(4-bromophenyl)-chloromethyl]-4-chloro-1-methoxybenzene
CID 63428998
1-(3-bromo-5-chlorophenyl)-2-(5-chloro-2-methoxyphenyl)-N-methylethanamine
CID 107945511
1-(4-bromo-2-methylphenyl)-2-(5-chloro-2-methoxyphenyl)ethanol
CID 115788606
2-(4-bromophenyl)-3-(5-chloro-2-fluorophenyl)-N-methylpropan-1-amine
CID 103049778
1-(4-bromo-3,5-dimethylphenyl)-2-(5-chloro-2-methoxyphenyl)ethanol
CID 114330012

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-3-chloropropyl]-4-chloro-1-methoxybenzene?
The IUPAC name of 2-[2-(4-bromophenyl)-3-chloropropyl]-4-chloro-1-methoxybenzene (CID 79434460) is 2-[2-(4-bromophenyl)-3-chloropropyl]-4-chloro-1-methoxybenzene.
What is the SMILES notation for 2-[2-(4-bromophenyl)-3-chloropropyl]-4-chloro-1-methoxybenzene?
The canonical SMILES for 2-[2-(4-bromophenyl)-3-chloropropyl]-4-chloro-1-methoxybenzene is COc1ccc(Cl)cc1CC(CCl)c1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)-3-chloropropyl]-4-chloro-1-methoxybenzene?
The InChIKey is LJCWOOFMCDWCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrCl2O/c1-20-16-7-6-15(19)9-12(16)8-13(10-18)11-2-4-14(17)5-3-11/h2-7,9,13H,8,10H2,1H3.
What are the key properties of 2-[2-(4-bromophenyl)-3-chloropropyl]-4-chloro-1-methoxybenzene?
2-[2-(4-bromophenyl)-3-chloropropyl]-4-chloro-1-methoxybenzene has a molecular weight of 374.11 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-3-chloropropyl]-4-chloro-1-methoxybenzene is sourced from PubChem (CID 79434460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).