1-bromo-5-(chloromethyl)-3-ethoxy-2-(2-ethylcyclohexyl)oxybenzene

C17H24BrClO2 — CID 63862164

IUPAC1-bromo-5-(chloromethyl)-3-ethoxy-2-(2-ethylcyclohexyl)oxybenzene
SMILESCCOc1cc(CCl)cc(Br)c1OC1CCCCC1CC
InChIInChI=1S/C17H24BrClO2/c1-3-13-7-5-6-8-15(13)21-17-14(18)9-12(11-19)10-16(17)20-4-2/h9-10,13,15H,3-8,11H2,1-2H3
InChIKeyNXRQEAMMZQCEMC-UHFFFAOYSA-N
MW375.73 g/mol
LogP5.93
Rot. Bonds6

About 1-bromo-5-(chloromethyl)-3-ethoxy-2-(2-ethylcyclohexyl)oxybenzene

1-bromo-5-(chloromethyl)-3-ethoxy-2-(2-ethylcyclohexyl)oxybenzene (PubChem CID 63862164) has the molecular formula C17H24BrClO2 and a molecular weight of 375.73 g/mol. Its IUPAC name is 1-bromo-5-(chloromethyl)-3-ethoxy-2-(2-ethylcyclohexyl)oxybenzene.

Molecular Properties

Compound Name1-bromo-5-(chloromethyl)-3-ethoxy-2-(2-ethylcyclohexyl)oxybenzene
PubChem CID63862164
Molecular FormulaC17H24BrClO2
Molecular Weight375.73 g/mol
Exact Mass374.06
IUPAC Name1-bromo-5-(chloromethyl)-3-ethoxy-2-(2-ethylcyclohexyl)oxybenzene
SMILESCCOc1cc(CCl)cc(Br)c1OC1CCCCC1CC
InChIInChI=1S/C17H24BrClO2/c1-3-13-7-5-6-8-15(13)21-17-14(18)9-12(11-19)10-16(17)20-4-2/h9-10,13,15H,3-8,11H2,1-2H3
InChIKeyNXRQEAMMZQCEMC-UHFFFAOYSA-N
XLogP5.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.73
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-bromo-5-(chloromethyl)-3-ethoxy-2-(2-ethylcyclohexyl)oxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(chloromethyl)-3-ethoxy-2-(2-ethylcyclohexyl)oxybenzene?
The IUPAC name of 1-bromo-5-(chloromethyl)-3-ethoxy-2-(2-ethylcyclohexyl)oxybenzene (CID 63862164) is 1-bromo-5-(chloromethyl)-3-ethoxy-2-(2-ethylcyclohexyl)oxybenzene.
What is the SMILES notation for 1-bromo-5-(chloromethyl)-3-ethoxy-2-(2-ethylcyclohexyl)oxybenzene?
The canonical SMILES for 1-bromo-5-(chloromethyl)-3-ethoxy-2-(2-ethylcyclohexyl)oxybenzene is CCOc1cc(CCl)cc(Br)c1OC1CCCCC1CC.
What is the InChIKey of 1-bromo-5-(chloromethyl)-3-ethoxy-2-(2-ethylcyclohexyl)oxybenzene?
The InChIKey is NXRQEAMMZQCEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrClO2/c1-3-13-7-5-6-8-15(13)21-17-14(18)9-12(11-19)10-16(17)20-4-2/h9-10,13,15H,3-8,11H2,1-2H3.
What are the key properties of 1-bromo-5-(chloromethyl)-3-ethoxy-2-(2-ethylcyclohexyl)oxybenzene?
1-bromo-5-(chloromethyl)-3-ethoxy-2-(2-ethylcyclohexyl)oxybenzene has a molecular weight of 375.73 g/mol, XLogP of 5.93, 6 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-ethoxy-2-(2-ethylcyclohexyl)oxybenzene is sourced from PubChem (CID 63862164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).