ethyl 3-(4-butoxybenzoyl)oxybenzoate

C20H22O5 — CID 17131146

IUPACethyl 3-(4-butoxybenzoyl)oxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2cccc(C(=O)OCC)c2)cc1
InChIInChI=1S/C20H22O5/c1-3-5-13-24-17-11-9-15(10-12-17)20(22)25-18-8-6-7-16(14-18)19(21)23-4-2/h6-12,14H,3-5,13H2,1-2H3
InChIKeyYQNMETNIWTVGCO-UHFFFAOYSA-N
MW342.39 g/mol
LogP4.26
Rot. Bonds8

About ethyl 3-(4-butoxybenzoyl)oxybenzoate

ethyl 3-(4-butoxybenzoyl)oxybenzoate (PubChem CID 17131146) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is ethyl 3-(4-butoxybenzoyl)oxybenzoate.

Molecular Properties

Compound Nameethyl 3-(4-butoxybenzoyl)oxybenzoate
PubChem CID17131146
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Nameethyl 3-(4-butoxybenzoyl)oxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2cccc(C(=O)OCC)c2)cc1
InChIInChI=1S/C20H22O5/c1-3-5-13-24-17-11-9-15(10-12-17)20(22)25-18-8-6-7-16(14-18)19(21)23-4-2/h6-12,14H,3-5,13H2,1-2H3
InChIKeyYQNMETNIWTVGCO-UHFFFAOYSA-N
XLogP4.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-(4-butoxybenzoyl)oxybenzoate 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-(4-pentoxybenzoyl)oxybenzoate
CID 17131145
propyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17169670
ethyl 3-[4-(2-ethoxyethoxy)benzoyl]oxybenzoate
CID 17131182
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856
3-(4-butoxybenzoyl)oxybenzoic acid
CID 54855226
2-methylpropyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17171202
(3-methylphenyl) 4-butoxybenzoate
CID 23011521
propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate
CID 17169702
3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 146037895
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
oxolan-2-ylmethyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17178841

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-butoxybenzoyl)oxybenzoate?
The IUPAC name of ethyl 3-(4-butoxybenzoyl)oxybenzoate (CID 17131146) is ethyl 3-(4-butoxybenzoyl)oxybenzoate.
What is the SMILES notation for ethyl 3-(4-butoxybenzoyl)oxybenzoate?
The canonical SMILES for ethyl 3-(4-butoxybenzoyl)oxybenzoate is CCCCOc1ccc(C(=O)Oc2cccc(C(=O)OCC)c2)cc1.
What is the InChIKey of ethyl 3-(4-butoxybenzoyl)oxybenzoate?
The InChIKey is YQNMETNIWTVGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-3-5-13-24-17-11-9-15(10-12-17)20(22)25-18-8-6-7-16(14-18)19(21)23-4-2/h6-12,14H,3-5,13H2,1-2H3.
What are the key properties of ethyl 3-(4-butoxybenzoyl)oxybenzoate?
ethyl 3-(4-butoxybenzoyl)oxybenzoate has a molecular weight of 342.39 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-butoxybenzoyl)oxybenzoate is sourced from PubChem (CID 17131146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).