1-bromo-4-[4-bromo-3-(3-methylphenyl)butoxy]benzene

C17H18Br2O — CID 79424337

IUPAC1-bromo-4-[4-bromo-3-(3-methylphenyl)butoxy]benzene
SMILESCc1cccc(C(CBr)CCOc2ccc(Br)cc2)c1
InChIInChI=1S/C17H18Br2O/c1-13-3-2-4-14(11-13)15(12-18)9-10-20-17-7-5-16(19)6-8-17/h2-8,11,15H,9-10,12H2,1H3
InChIKeyOIECQHKCCSGICY-UHFFFAOYSA-N
MW398.14 g/mol
LogP5.71
Rot. Bonds6

About 1-bromo-4-[4-bromo-3-(3-methylphenyl)butoxy]benzene

1-bromo-4-[4-bromo-3-(3-methylphenyl)butoxy]benzene (PubChem CID 79424337) has the molecular formula C17H18Br2O and a molecular weight of 398.14 g/mol. Its IUPAC name is 1-bromo-4-[4-bromo-3-(3-methylphenyl)butoxy]benzene.

Molecular Properties

Compound Name1-bromo-4-[4-bromo-3-(3-methylphenyl)butoxy]benzene
PubChem CID79424337
Molecular FormulaC17H18Br2O
Molecular Weight398.14 g/mol
Exact Mass395.97
IUPAC Name1-bromo-4-[4-bromo-3-(3-methylphenyl)butoxy]benzene
SMILESCc1cccc(C(CBr)CCOc2ccc(Br)cc2)c1
InChIInChI=1S/C17H18Br2O/c1-13-3-2-4-14(11-13)15(12-18)9-10-20-17-7-5-16(19)6-8-17/h2-8,11,15H,9-10,12H2,1H3
InChIKeyOIECQHKCCSGICY-UHFFFAOYSA-N
XLogP5.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.14
LogP ≤ 55.71
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-3-[1-bromo-4-(4-bromophenoxy)butan-2-yl]benzene
CID 79430050
1-(1-bromo-4-ethoxybutan-2-yl)-3-methylbenzene
CID 79424332
1-[1-bromo-5-(2-methoxyethoxy)pentan-2-yl]-3-methylbenzene
CID 103415429
1-bromo-3-[4-bromo-3-(3-chlorophenyl)butoxy]benzene
CID 79432512
1-[1-bromo-4-(4-methoxyphenoxy)butan-2-yl]-4-methylbenzene
CID 79431541
1-bromo-4-[2-(3-propan-2-ylphenoxy)ethoxy]benzene
CID 60627673
N-[2-(4-bromophenoxy)ethyl]-2-(3-methylphenyl)ethanamine
CID 63492781
1-bromo-4-[3-(bromomethyl)-4-methylpentoxy]benzene
CID 66043443
[1-(3-methylphenyl)-3-phenoxypropyl]hydrazine
CID 105191420
2-(3-bromophenyl)-4-phenoxybutan-1-amine
CID 79442992
N-[2-(4-bromophenoxy)ethyl]-N,3-dimethylaniline
CID 63458172
1-methyl-3-[[4-[2-[4-[(3-methylphenyl)-nitrosomethyl]phenoxy]ethoxy]phenyl]-nitrosomethyl]benzene
CID 54571446

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[4-bromo-3-(3-methylphenyl)butoxy]benzene?
The IUPAC name of 1-bromo-4-[4-bromo-3-(3-methylphenyl)butoxy]benzene (CID 79424337) is 1-bromo-4-[4-bromo-3-(3-methylphenyl)butoxy]benzene.
What is the SMILES notation for 1-bromo-4-[4-bromo-3-(3-methylphenyl)butoxy]benzene?
The canonical SMILES for 1-bromo-4-[4-bromo-3-(3-methylphenyl)butoxy]benzene is Cc1cccc(C(CBr)CCOc2ccc(Br)cc2)c1.
What is the InChIKey of 1-bromo-4-[4-bromo-3-(3-methylphenyl)butoxy]benzene?
The InChIKey is OIECQHKCCSGICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2O/c1-13-3-2-4-14(11-13)15(12-18)9-10-20-17-7-5-16(19)6-8-17/h2-8,11,15H,9-10,12H2,1H3.
What are the key properties of 1-bromo-4-[4-bromo-3-(3-methylphenyl)butoxy]benzene?
1-bromo-4-[4-bromo-3-(3-methylphenyl)butoxy]benzene has a molecular weight of 398.14 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[4-bromo-3-(3-methylphenyl)butoxy]benzene is sourced from PubChem (CID 79424337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).