ethyl 4-[6-(4-bromophenoxy)hexoxy]benzoate

C21H25BrO4 — CID 44522642

IUPACethyl 4-[6-(4-bromophenoxy)hexoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCCCCCOc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H25BrO4/c1-2-24-21(23)17-7-11-19(12-8-17)25-15-5-3-4-6-16-26-20-13-9-18(22)10-14-20/h7-14H,2-6,15-16H2,1H3
InChIKeyMSXWTWWOJKEVDB-UHFFFAOYSA-N
MW421.33 g/mol
LogP5.64
Rot. Bonds11

About ethyl 4-[6-(4-bromophenoxy)hexoxy]benzoate

ethyl 4-[6-(4-bromophenoxy)hexoxy]benzoate (PubChem CID 44522642) has the molecular formula C21H25BrO4 and a molecular weight of 421.33 g/mol. Its IUPAC name is ethyl 4-[6-(4-bromophenoxy)hexoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[6-(4-bromophenoxy)hexoxy]benzoate
PubChem CID44522642
Molecular FormulaC21H25BrO4
Molecular Weight421.33 g/mol
Exact Mass420.09
IUPAC Nameethyl 4-[6-(4-bromophenoxy)hexoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCCCCCOc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H25BrO4/c1-2-24-21(23)17-7-11-19(12-8-17)25-15-5-3-4-6-16-26-20-13-9-18(22)10-14-20/h7-14H,2-6,15-16H2,1H3
InChIKeyMSXWTWWOJKEVDB-UHFFFAOYSA-N
XLogP5.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.33
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[6-(4-bromophenoxy)hexoxy]benzoate 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 ethyl 4-[6-(4-bromophenoxy)hexoxy]benzoate?
The IUPAC name of ethyl 4-[6-(4-bromophenoxy)hexoxy]benzoate (CID 44522642) is ethyl 4-[6-(4-bromophenoxy)hexoxy]benzoate.
What is the SMILES notation for ethyl 4-[6-(4-bromophenoxy)hexoxy]benzoate?
The canonical SMILES for ethyl 4-[6-(4-bromophenoxy)hexoxy]benzoate is CCOC(=O)c1ccc(OCCCCCCOc2ccc(Br)cc2)cc1.
What is the InChIKey of ethyl 4-[6-(4-bromophenoxy)hexoxy]benzoate?
The InChIKey is MSXWTWWOJKEVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrO4/c1-2-24-21(23)17-7-11-19(12-8-17)25-15-5-3-4-6-16-26-20-13-9-18(22)10-14-20/h7-14H,2-6,15-16H2,1H3.
What are the key properties of ethyl 4-[6-(4-bromophenoxy)hexoxy]benzoate?
ethyl 4-[6-(4-bromophenoxy)hexoxy]benzoate has a molecular weight of 421.33 g/mol, XLogP of 5.64, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(4-bromophenoxy)hexoxy]benzoate is sourced from PubChem (CID 44522642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).