4-bromo-2-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-1-methoxybenzene

C17H17Br3O — CID 66041326

IUPAC4-bromo-2-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-1-methoxybenzene
SMILESCOc1ccc(Br)cc1CC(CBr)Cc1cccc(Br)c1
InChIInChI=1S/C17H17Br3O/c1-21-17-6-5-16(20)10-14(17)8-13(11-18)7-12-3-2-4-15(19)9-12/h2-6,9-10,13H,7-8,11H2,1H3
InChIKeyIDLDENAZGNSTHK-UHFFFAOYSA-N
MW477.03 g/mol
LogP6.02
Rot. Bonds6

About 4-bromo-2-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-1-methoxybenzene

4-bromo-2-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-1-methoxybenzene (PubChem CID 66041326) has the molecular formula C17H17Br3O and a molecular weight of 477.03 g/mol. Its IUPAC name is 4-bromo-2-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-1-methoxybenzene.

Molecular Properties

Compound Name4-bromo-2-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-1-methoxybenzene
PubChem CID66041326
Molecular FormulaC17H17Br3O
Molecular Weight477.03 g/mol
Exact Mass473.88
IUPAC Name4-bromo-2-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-1-methoxybenzene
SMILESCOc1ccc(Br)cc1CC(CBr)Cc1cccc(Br)c1
InChIInChI=1S/C17H17Br3O/c1-21-17-6-5-16(20)10-14(17)8-13(11-18)7-12-3-2-4-15(19)9-12/h2-6,9-10,13H,7-8,11H2,1H3
InChIKeyIDLDENAZGNSTHK-UHFFFAOYSA-N
XLogP6.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.03
LogP ≤ 56.02
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-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2-fluoro-1-methoxybenzene
CID 66043530
4-bromo-2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-methoxybenzene
CID 66041337
2-[(3-bromophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)propan-1-amine
CID 63496704
2-(2-benzyl-3-chloropropyl)-4-bromo-1-methoxybenzene
CID 66034057
2-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-1-methoxy-4-methylbenzene
CID 66042915
2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-1-methoxy-4-methylbenzene
CID 66043726
1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-2-methoxybenzene
CID 66041110
2-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-1,4-difluorobenzene
CID 66042131
1-bromo-3-[2-(bromomethyl)butyl]benzene
CID 66041649
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(3-bromophenyl)methanamine
CID 61400743
2-bromo-4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1-methoxybenzene
CID 66050769
2-bromo-1-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-4-fluorobenzene
CID 66041927

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-1-methoxybenzene?
The IUPAC name of 4-bromo-2-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-1-methoxybenzene (CID 66041326) is 4-bromo-2-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-1-methoxybenzene.
What is the SMILES notation for 4-bromo-2-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-1-methoxybenzene?
The canonical SMILES for 4-bromo-2-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-1-methoxybenzene is COc1ccc(Br)cc1CC(CBr)Cc1cccc(Br)c1.
What is the InChIKey of 4-bromo-2-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-1-methoxybenzene?
The InChIKey is IDLDENAZGNSTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br3O/c1-21-17-6-5-16(20)10-14(17)8-13(11-18)7-12-3-2-4-15(19)9-12/h2-6,9-10,13H,7-8,11H2,1H3.
What are the key properties of 4-bromo-2-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-1-methoxybenzene?
4-bromo-2-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-1-methoxybenzene has a molecular weight of 477.03 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-1-methoxybenzene is sourced from PubChem (CID 66041326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).