1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-4-methylbenzene

C16H16Br2O2 — CID 63535753

IUPAC1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-4-methylbenzene
SMILESCOc1ccc(Br)cc1COc1ccc(C)cc1CBr
InChIInChI=1S/C16H16Br2O2/c1-11-3-5-16(12(7-11)9-17)20-10-13-8-14(18)4-6-15(13)19-2/h3-8H,9-10H2,1-2H3
InChIKeyVUYSSKMBIFUDED-UHFFFAOYSA-N
MW400.11 g/mol
LogP5.24
Rot. Bonds5

About 1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-4-methylbenzene

1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-4-methylbenzene (PubChem CID 63535753) has the molecular formula C16H16Br2O2 and a molecular weight of 400.11 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-4-methylbenzene.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-4-methylbenzene
PubChem CID63535753
Molecular FormulaC16H16Br2O2
Molecular Weight400.11 g/mol
Exact Mass397.95
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-4-methylbenzene
SMILESCOc1ccc(Br)cc1COc1ccc(C)cc1CBr
InChIInChI=1S/C16H16Br2O2/c1-11-3-5-16(12(7-11)9-17)20-10-13-8-14(18)4-6-15(13)19-2/h3-8H,9-10H2,1-2H3
InChIKeyVUYSSKMBIFUDED-UHFFFAOYSA-N
XLogP5.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.11
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[2-[(5-bromo-2-methoxyphenyl)methoxy]-4-methylphenyl]ethanol
CID 63650441
1-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene
CID 63536193
2-[(5-bromo-2-methoxyphenyl)methoxy]-4-methylbenzoic acid
CID 60711640
1-[(5-bromo-2-methoxyphenyl)methoxy]-2,3,5-trimethylbenzene
CID 63457710
2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3,5-trimethylbenzene
CID 63536019
2-(bromomethyl)-1-[(2,5-dimethylphenyl)methoxy]-4-fluorobenzene
CID 107698949
1-[[2-(bromomethyl)-4-methylphenoxy]methyl]-3,5-dimethylbenzene
CID 63536416
2-[(2-ethylphenoxy)methyl]-1-methoxy-4-methylbenzene
CID 64766047
2-[(5-bromo-2-methoxyphenyl)methoxy]-1-(bromomethyl)-3-fluorobenzene
CID 115956804
1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-3-chlorobenzene
CID 114321006
2-(bromomethyl)-4-methyl-1-phenylmethoxybenzene
CID 14885530
4-bromo-2-(chloromethyl)-1-[(2-methoxyphenyl)methoxy]benzene
CID 55225136

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-4-methylbenzene?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-4-methylbenzene (CID 63535753) is 1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-4-methylbenzene.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-4-methylbenzene?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-4-methylbenzene is COc1ccc(Br)cc1COc1ccc(C)cc1CBr.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-4-methylbenzene?
The InChIKey is VUYSSKMBIFUDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2O2/c1-11-3-5-16(12(7-11)9-17)20-10-13-8-14(18)4-6-15(13)19-2/h3-8H,9-10H2,1-2H3.
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-4-methylbenzene?
1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-4-methylbenzene has a molecular weight of 400.11 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-4-methylbenzene is sourced from PubChem (CID 63535753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).