1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-3-chloro-5-methylbenzene

C17H18BrClO — CID 81324802

IUPAC1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-3-chloro-5-methylbenzene
SMILESCOCCc1ccc(C(Br)c2cc(C)cc(Cl)c2)cc1
InChIInChI=1S/C17H18BrClO/c1-12-9-15(11-16(19)10-12)17(18)14-5-3-13(4-6-14)7-8-20-2/h3-6,9-11,17H,7-8H2,1-2H3
InChIKeyZPFVZBAQZBZFDG-UHFFFAOYSA-N
MW353.69 g/mol
LogP5.32
Rot. Bonds5

About 1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-3-chloro-5-methylbenzene

1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-3-chloro-5-methylbenzene (PubChem CID 81324802) has the molecular formula C17H18BrClO and a molecular weight of 353.69 g/mol. Its IUPAC name is 1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-3-chloro-5-methylbenzene.

Molecular Properties

Compound Name1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-3-chloro-5-methylbenzene
PubChem CID81324802
Molecular FormulaC17H18BrClO
Molecular Weight353.69 g/mol
Exact Mass352.02
IUPAC Name1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-3-chloro-5-methylbenzene
SMILESCOCCc1ccc(C(Br)c2cc(C)cc(Cl)c2)cc1
InChIInChI=1S/C17H18BrClO/c1-12-9-15(11-16(19)10-12)17(18)14-5-3-13(4-6-14)7-8-20-2/h3-6,9-11,17H,7-8H2,1-2H3
InChIKeyZPFVZBAQZBZFDG-UHFFFAOYSA-N
XLogP5.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.69
LogP ≤ 55.32
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

(3-chloro-5-methylphenyl)-[4-(2-methoxyethyl)phenyl]methanamine
CID 81323781
1-(3-chloro-5-methylphenyl)-1-[4-(2-methoxyethyl)phenyl]-N-methylmethanamine
CID 81315879
1-[bromo-(4-methoxyphenyl)methyl]-3-chloro-5-methylbenzene
CID 81324402
1-[bromo-(4-ethoxyphenyl)methyl]-3-chloro-5-methylbenzene
CID 81324561
1-[bromo-(4-fluorophenyl)methyl]-4-(2-methoxyethyl)benzene
CID 61096683
1-[bromo(phenyl)methyl]-3-chloro-5-methylbenzene
CID 81324401
4-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-fluoro-2-methoxybenzene
CID 81289235
2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5-chlorofuran
CID 106689058
2-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-1,3,5-trimethylbenzene
CID 63429785
2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1,3-difluoro-4-methylbenzene
CID 82799024
(4-chlorophenyl)-[4-(2-methoxyethyl)phenyl]methanol
CID 55133393
5-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 81324231

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-3-chloro-5-methylbenzene?
The IUPAC name of 1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-3-chloro-5-methylbenzene (CID 81324802) is 1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-3-chloro-5-methylbenzene.
What is the SMILES notation for 1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-3-chloro-5-methylbenzene?
The canonical SMILES for 1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-3-chloro-5-methylbenzene is COCCc1ccc(C(Br)c2cc(C)cc(Cl)c2)cc1.
What is the InChIKey of 1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-3-chloro-5-methylbenzene?
The InChIKey is ZPFVZBAQZBZFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClO/c1-12-9-15(11-16(19)10-12)17(18)14-5-3-13(4-6-14)7-8-20-2/h3-6,9-11,17H,7-8H2,1-2H3.
What are the key properties of 1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-3-chloro-5-methylbenzene?
1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-3-chloro-5-methylbenzene has a molecular weight of 353.69 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-3-chloro-5-methylbenzene is sourced from PubChem (CID 81324802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).