ethyl 3-[4-(2-ethoxyethoxy)benzoyl]oxybenzoate

C20H22O6 — CID 17131182

IUPACethyl 3-[4-(2-ethoxyethoxy)benzoyl]oxybenzoate
SMILESCCOCCOc1ccc(C(=O)Oc2cccc(C(=O)OCC)c2)cc1
InChIInChI=1S/C20H22O6/c1-3-23-12-13-25-17-10-8-15(9-11-17)20(22)26-18-7-5-6-16(14-18)19(21)24-4-2/h5-11,14H,3-4,12-13H2,1-2H3
InChIKeyABIDRWDGPGHANC-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.50
Rot. Bonds9

About ethyl 3-[4-(2-ethoxyethoxy)benzoyl]oxybenzoate

ethyl 3-[4-(2-ethoxyethoxy)benzoyl]oxybenzoate (PubChem CID 17131182) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is ethyl 3-[4-(2-ethoxyethoxy)benzoyl]oxybenzoate.

Molecular Properties

Compound Nameethyl 3-[4-(2-ethoxyethoxy)benzoyl]oxybenzoate
PubChem CID17131182
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Nameethyl 3-[4-(2-ethoxyethoxy)benzoyl]oxybenzoate
SMILESCCOCCOc1ccc(C(=O)Oc2cccc(C(=O)OCC)c2)cc1
InChIInChI=1S/C20H22O6/c1-3-23-12-13-25-17-10-8-15(9-11-17)20(22)26-18-7-5-6-16(14-18)19(21)24-4-2/h5-11,14H,3-4,12-13H2,1-2H3
InChIKeyABIDRWDGPGHANC-UHFFFAOYSA-N
XLogP3.50
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17131146
ethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17131145
propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate
CID 17169702
propyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17169670
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate
CID 17161878
3-(4-butoxybenzoyl)oxybenzoic acid
CID 54855226
2-methylpropyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17171202
(3-methylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 23011970
[4-[3-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-ethoxybenzoate
CID 143295267
2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 17162299
(3-methylphenyl) 4-butoxybenzoate
CID 23011521

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2-ethoxyethoxy)benzoyl]oxybenzoate?
The IUPAC name of ethyl 3-[4-(2-ethoxyethoxy)benzoyl]oxybenzoate (CID 17131182) is ethyl 3-[4-(2-ethoxyethoxy)benzoyl]oxybenzoate.
What is the SMILES notation for ethyl 3-[4-(2-ethoxyethoxy)benzoyl]oxybenzoate?
The canonical SMILES for ethyl 3-[4-(2-ethoxyethoxy)benzoyl]oxybenzoate is CCOCCOc1ccc(C(=O)Oc2cccc(C(=O)OCC)c2)cc1.
What is the InChIKey of ethyl 3-[4-(2-ethoxyethoxy)benzoyl]oxybenzoate?
The InChIKey is ABIDRWDGPGHANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c1-3-23-12-13-25-17-10-8-15(9-11-17)20(22)26-18-7-5-6-16(14-18)19(21)24-4-2/h5-11,14H,3-4,12-13H2,1-2H3.
What are the key properties of ethyl 3-[4-(2-ethoxyethoxy)benzoyl]oxybenzoate?
ethyl 3-[4-(2-ethoxyethoxy)benzoyl]oxybenzoate has a molecular weight of 358.39 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2-ethoxyethoxy)benzoyl]oxybenzoate is sourced from PubChem (CID 17131182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).