2-(1-bromo-2-phenylbutyl)-4-chloro-1-methoxybenzene

C17H18BrClO — CID 104546500

IUPAC2-(1-bromo-2-phenylbutyl)-4-chloro-1-methoxybenzene
SMILESCCC(c1ccccc1)C(Br)c1cc(Cl)ccc1OC
InChIInChI=1S/C17H18BrClO/c1-3-14(12-7-5-4-6-8-12)17(18)15-11-13(19)9-10-16(15)20-2/h4-11,14,17H,3H2,1-2H3
InChIKeyOHVYHIIWXZCOFH-UHFFFAOYSA-N
MW353.69 g/mol
LogP5.98
Rot. Bonds5

About 2-(1-bromo-2-phenylbutyl)-4-chloro-1-methoxybenzene

2-(1-bromo-2-phenylbutyl)-4-chloro-1-methoxybenzene (PubChem CID 104546500) has the molecular formula C17H18BrClO and a molecular weight of 353.69 g/mol. Its IUPAC name is 2-(1-bromo-2-phenylbutyl)-4-chloro-1-methoxybenzene.

Molecular Properties

Compound Name2-(1-bromo-2-phenylbutyl)-4-chloro-1-methoxybenzene
PubChem CID104546500
Molecular FormulaC17H18BrClO
Molecular Weight353.69 g/mol
Exact Mass352.02
IUPAC Name2-(1-bromo-2-phenylbutyl)-4-chloro-1-methoxybenzene
SMILESCCC(c1ccccc1)C(Br)c1cc(Cl)ccc1OC
InChIInChI=1S/C17H18BrClO/c1-3-14(12-7-5-4-6-8-12)17(18)15-11-13(19)9-10-16(15)20-2/h4-11,14,17H,3H2,1-2H3
InChIKeyOHVYHIIWXZCOFH-UHFFFAOYSA-N
XLogP5.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.69
LogP ≤ 55.98
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-(5-chloro-2-methoxyphenyl)-2-phenylethanamine
CID 82501011
2-(1-bromobutyl)-4-chloro-1-methoxybenzene
CID 104546547
(1R)-1-(5-chloro-2-methoxyphenyl)propan-1-amine;hydrochloride
CID 171215023
4-chloro-2-[(5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methyl]-1-methoxybenzene
CID 56601836
2-bromo-1-(5-chloro-2-methoxyphenyl)propan-1-ol
CID 116863294
2-[(2-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]-4-chloro-1-methoxybenzene
CID 50999166
2-(1-bromo-2-cyclopropylpropyl)-4-chloro-1-methoxybenzene
CID 104546471
4-chloro-2-[chloro-(2-ethoxyphenyl)methyl]-1-methoxybenzene
CID 104546392
2-(1-bromononyl)-4-chloro-1-methoxybenzene
CID 104546445
1-bromo-5-(1-chloro-2-phenylbutyl)-2-fluoro-4-methoxybenzene
CID 103396168
1-(5-fluoro-2-methoxyphenyl)-2-phenylbutan-1-ol
CID 61086906
2-[1-[3-(2,5-dimethoxyphenyl)-2-phenylpentoxy]-2-phenylpentan-3-yl]-1,4-dimethoxybenzene
CID 70548044

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-2-phenylbutyl)-4-chloro-1-methoxybenzene?
The IUPAC name of 2-(1-bromo-2-phenylbutyl)-4-chloro-1-methoxybenzene (CID 104546500) is 2-(1-bromo-2-phenylbutyl)-4-chloro-1-methoxybenzene.
What is the SMILES notation for 2-(1-bromo-2-phenylbutyl)-4-chloro-1-methoxybenzene?
The canonical SMILES for 2-(1-bromo-2-phenylbutyl)-4-chloro-1-methoxybenzene is CCC(c1ccccc1)C(Br)c1cc(Cl)ccc1OC.
What is the InChIKey of 2-(1-bromo-2-phenylbutyl)-4-chloro-1-methoxybenzene?
The InChIKey is OHVYHIIWXZCOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClO/c1-3-14(12-7-5-4-6-8-12)17(18)15-11-13(19)9-10-16(15)20-2/h4-11,14,17H,3H2,1-2H3.
What are the key properties of 2-(1-bromo-2-phenylbutyl)-4-chloro-1-methoxybenzene?
2-(1-bromo-2-phenylbutyl)-4-chloro-1-methoxybenzene has a molecular weight of 353.69 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-2-phenylbutyl)-4-chloro-1-methoxybenzene is sourced from PubChem (CID 104546500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).