5-bromo-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methylbenzene

C17H18BrClO — CID 115962338

IUPAC5-bromo-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methylbenzene
SMILESCc1ccc(COc2c(C)cc(Br)cc2CCl)cc1C
InChIInChI=1S/C17H18BrClO/c1-11-4-5-14(6-12(11)2)10-20-17-13(3)7-16(18)8-15(17)9-19/h4-8H,9-10H2,1-3H3
InChIKeyPWVWPQSYVNJZOO-UHFFFAOYSA-N
MW353.69 g/mol
LogP5.69
Rot. Bonds4

About 5-bromo-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methylbenzene

5-bromo-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methylbenzene (PubChem CID 115962338) has the molecular formula C17H18BrClO and a molecular weight of 353.69 g/mol. Its IUPAC name is 5-bromo-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methylbenzene.

Molecular Properties

Compound Name5-bromo-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methylbenzene
PubChem CID115962338
Molecular FormulaC17H18BrClO
Molecular Weight353.69 g/mol
Exact Mass352.02
IUPAC Name5-bromo-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methylbenzene
SMILESCc1ccc(COc2c(C)cc(Br)cc2CCl)cc1C
InChIInChI=1S/C17H18BrClO/c1-11-4-5-14(6-12(11)2)10-20-17-13(3)7-16(18)8-15(17)9-19/h4-8H,9-10H2,1-3H3
InChIKeyPWVWPQSYVNJZOO-UHFFFAOYSA-N
XLogP5.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.69
LogP ≤ 55.69
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

2-[5-bromo-2-[(3,4-dimethylphenyl)methoxy]-3-methylphenyl]ethanamine
CID 115962661
5-bromo-1-(chloromethyl)-3-methyl-2-[(4-propan-2-ylphenyl)methoxy]benzene
CID 115962315
3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]thiophene
CID 112621217
3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile
CID 115962300
5-bromo-1-(chloromethyl)-2-[(2,6-dichlorophenyl)methoxy]-3-methylbenzene
CID 115962273
5-chloro-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methoxybenzene
CID 104666195
5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-1-(chloromethyl)-3-methylbenzene
CID 115962301
[5-bromo-2-[(4-chlorophenyl)methoxy]-3-methylphenyl]methanol
CID 112621102
2-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-thiazole
CID 112621287
3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-5-fluorobenzonitrile
CID 115962334
5-bromo-1-(chloromethyl)-3-methyl-2-pentoxybenzene
CID 112621234
5-bromo-1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-methylbenzene
CID 112621220

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methylbenzene?
The IUPAC name of 5-bromo-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methylbenzene (CID 115962338) is 5-bromo-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methylbenzene.
What is the SMILES notation for 5-bromo-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methylbenzene?
The canonical SMILES for 5-bromo-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methylbenzene is Cc1ccc(COc2c(C)cc(Br)cc2CCl)cc1C.
What is the InChIKey of 5-bromo-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methylbenzene?
The InChIKey is PWVWPQSYVNJZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClO/c1-11-4-5-14(6-12(11)2)10-20-17-13(3)7-16(18)8-15(17)9-19/h4-8H,9-10H2,1-3H3.
What are the key properties of 5-bromo-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methylbenzene?
5-bromo-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methylbenzene has a molecular weight of 353.69 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methylbenzene is sourced from PubChem (CID 115962338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).