ethyl 3-bromo-5-[2-(3-bromo-5-ethoxycarbonylphenoxy)ethoxy]benzoate

C20H20Br2O6 — CID 171595459

IUPACethyl 3-bromo-5-[2-(3-bromo-5-ethoxycarbonylphenoxy)ethoxy]benzoate
SMILESCCOC(=O)c1cc(Br)cc(OCCOc2cc(Br)cc(C(=O)OCC)c2)c1
InChIInChI=1S/C20H20Br2O6/c1-3-25-19(23)13-7-15(21)11-17(9-13)27-5-6-28-18-10-14(8-16(22)12-18)20(24)26-4-2/h7-12H,3-6H2,1-2H3
InChIKeyHPCQIHNARXVOLN-UHFFFAOYSA-N
MW516.18 g/mol
LogP5.02
Rot. Bonds9

About ethyl 3-bromo-5-[2-(3-bromo-5-ethoxycarbonylphenoxy)ethoxy]benzoate

ethyl 3-bromo-5-[2-(3-bromo-5-ethoxycarbonylphenoxy)ethoxy]benzoate (PubChem CID 171595459) has the molecular formula C20H20Br2O6 and a molecular weight of 516.18 g/mol. Its IUPAC name is ethyl 3-bromo-5-[2-(3-bromo-5-ethoxycarbonylphenoxy)ethoxy]benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-5-[2-(3-bromo-5-ethoxycarbonylphenoxy)ethoxy]benzoate
PubChem CID171595459
Molecular FormulaC20H20Br2O6
Molecular Weight516.18 g/mol
Exact Mass513.96
IUPAC Nameethyl 3-bromo-5-[2-(3-bromo-5-ethoxycarbonylphenoxy)ethoxy]benzoate
SMILESCCOC(=O)c1cc(Br)cc(OCCOc2cc(Br)cc(C(=O)OCC)c2)c1
InChIInChI=1S/C20H20Br2O6/c1-3-25-19(23)13-7-15(21)11-17(9-13)27-5-6-28-18-10-14(8-16(22)12-18)20(24)26-4-2/h7-12H,3-6H2,1-2H3
InChIKeyHPCQIHNARXVOLN-UHFFFAOYSA-N
XLogP5.02
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.18
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-bromo-5-[2-(3-bromo-5-ethoxycarbonylphenoxy)ethoxy]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 3-bromo-5-hydroxybenzoate
CID 11708561
ethyl 3-amino-5-ethoxybenzoate
CID 58424919
ethyl 3-ethoxy-5-propanoylbenzoate
CID 134642064
ethyl 3-bromo-5-(3-hydroxyprop-1-ynyl)benzoate
CID 11150254
ethyl 4-bromo-3,5-dihydroxybenzoate
CID 57419684
ethyl 3-bromo-4,5-dihydroxybenzoate
CID 118096682
propyl 3-bromo-5-methylbenzoate
CID 115999532
ethyl 3-bromo-5-(3-oxopropyl)benzoate
CID 134632899
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
ethyl 4-bromo-3-methyl-5-propoxybenzoate
CID 134593928
3-ethoxycarbonyl-5-(2-methylpropoxy)benzoic acid
CID 67305199
ethyl 3-bromo-5-(3-chloro-2-oxopropyl)benzoate
CID 134632890

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-5-[2-(3-bromo-5-ethoxycarbonylphenoxy)ethoxy]benzoate?
The IUPAC name of ethyl 3-bromo-5-[2-(3-bromo-5-ethoxycarbonylphenoxy)ethoxy]benzoate (CID 171595459) is ethyl 3-bromo-5-[2-(3-bromo-5-ethoxycarbonylphenoxy)ethoxy]benzoate.
What is the SMILES notation for ethyl 3-bromo-5-[2-(3-bromo-5-ethoxycarbonylphenoxy)ethoxy]benzoate?
The canonical SMILES for ethyl 3-bromo-5-[2-(3-bromo-5-ethoxycarbonylphenoxy)ethoxy]benzoate is CCOC(=O)c1cc(Br)cc(OCCOc2cc(Br)cc(C(=O)OCC)c2)c1.
What is the InChIKey of ethyl 3-bromo-5-[2-(3-bromo-5-ethoxycarbonylphenoxy)ethoxy]benzoate?
The InChIKey is HPCQIHNARXVOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2O6/c1-3-25-19(23)13-7-15(21)11-17(9-13)27-5-6-28-18-10-14(8-16(22)12-18)20(24)26-4-2/h7-12H,3-6H2,1-2H3.
What are the key properties of ethyl 3-bromo-5-[2-(3-bromo-5-ethoxycarbonylphenoxy)ethoxy]benzoate?
ethyl 3-bromo-5-[2-(3-bromo-5-ethoxycarbonylphenoxy)ethoxy]benzoate has a molecular weight of 516.18 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-5-[2-(3-bromo-5-ethoxycarbonylphenoxy)ethoxy]benzoate is sourced from PubChem (CID 171595459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).