2-(2-bromoethoxy)-1-(3-chlorophenyl)-3-methylbenzene

C15H14BrClO — CID 171037138

IUPAC2-(2-bromoethoxy)-1-(3-chlorophenyl)-3-methylbenzene
SMILESCc1cccc(-c2cccc(Cl)c2)c1OCCBr
InChIInChI=1S/C15H14BrClO/c1-11-4-2-7-14(15(11)18-9-8-16)12-5-3-6-13(17)10-12/h2-7,10H,8-9H2,1H3
InChIKeyIMTOZQZBEUMHRF-UHFFFAOYSA-N
MW325.63 g/mol
LogP5.09
Rot. Bonds4

About 2-(2-bromoethoxy)-1-(3-chlorophenyl)-3-methylbenzene

2-(2-bromoethoxy)-1-(3-chlorophenyl)-3-methylbenzene (PubChem CID 171037138) has the molecular formula C15H14BrClO and a molecular weight of 325.63 g/mol. Its IUPAC name is 2-(2-bromoethoxy)-1-(3-chlorophenyl)-3-methylbenzene.

Molecular Properties

Compound Name2-(2-bromoethoxy)-1-(3-chlorophenyl)-3-methylbenzene
PubChem CID171037138
Molecular FormulaC15H14BrClO
Molecular Weight325.63 g/mol
Exact Mass323.99
IUPAC Name2-(2-bromoethoxy)-1-(3-chlorophenyl)-3-methylbenzene
SMILESCc1cccc(-c2cccc(Cl)c2)c1OCCBr
InChIInChI=1S/C15H14BrClO/c1-11-4-2-7-14(15(11)18-9-8-16)12-5-3-6-13(17)10-12/h2-7,10H,8-9H2,1H3
InChIKeyIMTOZQZBEUMHRF-UHFFFAOYSA-N
XLogP5.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.63
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethoxy)-1-(3-chlorophenyl)-3-methylbenzene?
The IUPAC name of 2-(2-bromoethoxy)-1-(3-chlorophenyl)-3-methylbenzene (CID 171037138) is 2-(2-bromoethoxy)-1-(3-chlorophenyl)-3-methylbenzene.
What is the SMILES notation for 2-(2-bromoethoxy)-1-(3-chlorophenyl)-3-methylbenzene?
The canonical SMILES for 2-(2-bromoethoxy)-1-(3-chlorophenyl)-3-methylbenzene is Cc1cccc(-c2cccc(Cl)c2)c1OCCBr.
What is the InChIKey of 2-(2-bromoethoxy)-1-(3-chlorophenyl)-3-methylbenzene?
The InChIKey is IMTOZQZBEUMHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClO/c1-11-4-2-7-14(15(11)18-9-8-16)12-5-3-6-13(17)10-12/h2-7,10H,8-9H2,1H3.
What are the key properties of 2-(2-bromoethoxy)-1-(3-chlorophenyl)-3-methylbenzene?
2-(2-bromoethoxy)-1-(3-chlorophenyl)-3-methylbenzene has a molecular weight of 325.63 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethoxy)-1-(3-chlorophenyl)-3-methylbenzene is sourced from PubChem (CID 171037138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).