1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methylphenyl)methoxy]benzene

C16H16BrClO2 — CID 43622701

IUPAC1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methylphenyl)methoxy]benzene
SMILESCOc1cc(CCl)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C16H16BrClO2/c1-11-3-5-12(6-4-11)10-20-16-14(17)7-13(9-18)8-15(16)19-2/h3-8H,9-10H2,1-2H3
InChIKeyGEHQSIQIGRKZRN-UHFFFAOYSA-N
MW355.66 g/mol
LogP5.08
Rot. Bonds5

About 1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methylphenyl)methoxy]benzene

1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methylphenyl)methoxy]benzene (PubChem CID 43622701) has the molecular formula C16H16BrClO2 and a molecular weight of 355.66 g/mol. Its IUPAC name is 1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methylphenyl)methoxy]benzene.

Molecular Properties

Compound Name1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methylphenyl)methoxy]benzene
PubChem CID43622701
Molecular FormulaC16H16BrClO2
Molecular Weight355.66 g/mol
Exact Mass354.00
IUPAC Name1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methylphenyl)methoxy]benzene
SMILESCOc1cc(CCl)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C16H16BrClO2/c1-11-3-5-12(6-4-11)10-20-16-14(17)7-13(9-18)8-15(16)19-2/h3-8H,9-10H2,1-2H3
InChIKeyGEHQSIQIGRKZRN-UHFFFAOYSA-N
XLogP5.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.66
LogP ≤ 55.08
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

1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methoxyphenyl)methoxy]benzene
CID 43622745
2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethanol
CID 17054461
N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline
CID 126125683
4-[[2,6-dibromo-4-(chloromethyl)phenoxy]methyl]phenol
CID 107745437
1-bromo-5-(chloromethyl)-3-methoxy-2-(3-methoxypropoxy)benzene
CID 54935509
2-[3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol
CID 17214327
1-bromo-5-(bromomethyl)-2-[(3,4-dichlorophenyl)methoxy]-3-methoxybenzene
CID 43622800
1-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(4-methylphenyl)methanimine
CID 126219299
1,3-dibromo-5-(chloromethyl)-2-[(4-fluorophenyl)methoxy]benzene
CID 107745218
5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 17058510
(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methanamine
CID 43622225
1-chloro-5-(chloromethyl)-3-methoxy-2-[(4-methoxyphenyl)methoxy]benzene
CID 28898530

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methylphenyl)methoxy]benzene?
The IUPAC name of 1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methylphenyl)methoxy]benzene (CID 43622701) is 1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methylphenyl)methoxy]benzene.
What is the SMILES notation for 1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methylphenyl)methoxy]benzene?
The canonical SMILES for 1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methylphenyl)methoxy]benzene is COc1cc(CCl)cc(Br)c1OCc1ccc(C)cc1.
What is the InChIKey of 1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methylphenyl)methoxy]benzene?
The InChIKey is GEHQSIQIGRKZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO2/c1-11-3-5-12(6-4-11)10-20-16-14(17)7-13(9-18)8-15(16)19-2/h3-8H,9-10H2,1-2H3.
What are the key properties of 1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methylphenyl)methoxy]benzene?
1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methylphenyl)methoxy]benzene has a molecular weight of 355.66 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methylphenyl)methoxy]benzene is sourced from PubChem (CID 43622701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).