4-bromo-2-[(5-bromo-2-methoxyphenyl)-(4-bromophenyl)methyl]-1-methoxybenzene

C21H17Br3O2 — CID 50999142

IUPAC4-bromo-2-[(5-bromo-2-methoxyphenyl)-(4-bromophenyl)methyl]-1-methoxybenzene
SMILESCOc1ccc(Br)cc1C(c1ccc(Br)cc1)c1cc(Br)ccc1OC
InChIInChI=1S/C21H17Br3O2/c1-25-19-9-7-15(23)11-17(19)21(13-3-5-14(22)6-4-13)18-12-16(24)8-10-20(18)26-2/h3-12,21H,1-2H3
InChIKeyILSVCHWZQGLOQI-UHFFFAOYSA-N
MW541.08 g/mol
LogP7.17
Rot. Bonds5

About 4-bromo-2-[(5-bromo-2-methoxyphenyl)-(4-bromophenyl)methyl]-1-methoxybenzene

4-bromo-2-[(5-bromo-2-methoxyphenyl)-(4-bromophenyl)methyl]-1-methoxybenzene (PubChem CID 50999142) has the molecular formula C21H17Br3O2 and a molecular weight of 541.08 g/mol. Its IUPAC name is 4-bromo-2-[(5-bromo-2-methoxyphenyl)-(4-bromophenyl)methyl]-1-methoxybenzene.

Molecular Properties

Compound Name4-bromo-2-[(5-bromo-2-methoxyphenyl)-(4-bromophenyl)methyl]-1-methoxybenzene
PubChem CID50999142
Molecular FormulaC21H17Br3O2
Molecular Weight541.08 g/mol
Exact Mass537.88
IUPAC Name4-bromo-2-[(5-bromo-2-methoxyphenyl)-(4-bromophenyl)methyl]-1-methoxybenzene
SMILESCOc1ccc(Br)cc1C(c1ccc(Br)cc1)c1cc(Br)ccc1OC
InChIInChI=1S/C21H17Br3O2/c1-25-19-9-7-15(23)11-17(19)21(13-3-5-14(22)6-4-13)18-12-16(24)8-10-20(18)26-2/h3-12,21H,1-2H3
InChIKeyILSVCHWZQGLOQI-UHFFFAOYSA-N
XLogP7.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.08
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-1-methoxybenzene
CID 63427655
4-bromo-2-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-1-methoxybenzene
CID 63427533
bromo-(5-bromo-2-methoxyphenyl)methanamine
CID 116947587
1,4-dibromo-2-[(5-bromo-2-methoxyphenyl)-chloromethyl]benzene
CID 114374882
4-[amino-(5-bromo-2-methoxyphenyl)methyl]aniline
CID 116936765
(5-bromo-2-methoxyphenyl)-methoxymethanamine
CID 116947257
(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171201580
1-[bis(5-bromo-2-methoxyphenyl)methyl]naphthalene
CID 156583433
2-[(4-bromophenyl)-(2,4,6-trimethoxyphenyl)methyl]-1,3,5-trimethoxybenzene
CID 56602246
4-bromo-1-chloro-2-[chloro-(3,4-dimethoxyphenyl)methyl]benzene
CID 63429005
1-bromo-3-[(5-bromo-2-methoxyphenyl)-chloromethyl]-5-methylbenzene
CID 113460980
1,4-dibromo-2-[bromo-(3-bromo-4-methoxyphenyl)methyl]benzene
CID 63438155

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(5-bromo-2-methoxyphenyl)-(4-bromophenyl)methyl]-1-methoxybenzene?
The IUPAC name of 4-bromo-2-[(5-bromo-2-methoxyphenyl)-(4-bromophenyl)methyl]-1-methoxybenzene (CID 50999142) is 4-bromo-2-[(5-bromo-2-methoxyphenyl)-(4-bromophenyl)methyl]-1-methoxybenzene.
What is the SMILES notation for 4-bromo-2-[(5-bromo-2-methoxyphenyl)-(4-bromophenyl)methyl]-1-methoxybenzene?
The canonical SMILES for 4-bromo-2-[(5-bromo-2-methoxyphenyl)-(4-bromophenyl)methyl]-1-methoxybenzene is COc1ccc(Br)cc1C(c1ccc(Br)cc1)c1cc(Br)ccc1OC.
What is the InChIKey of 4-bromo-2-[(5-bromo-2-methoxyphenyl)-(4-bromophenyl)methyl]-1-methoxybenzene?
The InChIKey is ILSVCHWZQGLOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Br3O2/c1-25-19-9-7-15(23)11-17(19)21(13-3-5-14(22)6-4-13)18-12-16(24)8-10-20(18)26-2/h3-12,21H,1-2H3.
What are the key properties of 4-bromo-2-[(5-bromo-2-methoxyphenyl)-(4-bromophenyl)methyl]-1-methoxybenzene?
4-bromo-2-[(5-bromo-2-methoxyphenyl)-(4-bromophenyl)methyl]-1-methoxybenzene has a molecular weight of 541.08 g/mol, XLogP of 7.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(5-bromo-2-methoxyphenyl)-(4-bromophenyl)methyl]-1-methoxybenzene is sourced from PubChem (CID 50999142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).