oxolan-2-ylmethyl 3-(4-butoxybenzoyl)oxybenzoate

C23H26O6 — CID 17178841

IUPACoxolan-2-ylmethyl 3-(4-butoxybenzoyl)oxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2cccc(C(=O)OCC3CCCO3)c2)cc1
InChIInChI=1S/C23H26O6/c1-2-3-13-26-19-11-9-17(10-12-19)23(25)29-20-7-4-6-18(15-20)22(24)28-16-21-8-5-14-27-21/h4,6-7,9-12,15,21H,2-3,5,8,13-14,16H2,1H3
InChIKeyXXCSSNTVZABGBF-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.42
Rot. Bonds9

About oxolan-2-ylmethyl 3-(4-butoxybenzoyl)oxybenzoate

oxolan-2-ylmethyl 3-(4-butoxybenzoyl)oxybenzoate (PubChem CID 17178841) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is oxolan-2-ylmethyl 3-(4-butoxybenzoyl)oxybenzoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 3-(4-butoxybenzoyl)oxybenzoate
PubChem CID17178841
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Nameoxolan-2-ylmethyl 3-(4-butoxybenzoyl)oxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2cccc(C(=O)OCC3CCCO3)c2)cc1
InChIInChI=1S/C23H26O6/c1-2-3-13-26-19-11-9-17(10-12-19)23(25)29-20-7-4-6-18(15-20)22(24)28-16-21-8-5-14-27-21/h4,6-7,9-12,15,21H,2-3,5,8,13-14,16H2,1H3
InChIKeyXXCSSNTVZABGBF-UHFFFAOYSA-N
XLogP4.42
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.42
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

[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-pentoxybenzoate
CID 17201582
[3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-bromo-4-methylbenzoate
CID 17178819
ethyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17131146
propyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17169670
ethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17131145
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17201584
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-nitrobenzoate
CID 17201532
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856
3-(4-butoxybenzoyl)oxybenzoic acid
CID 54855226
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-phenylbenzoate
CID 17201510
2-methylpropyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17171202
oxolan-2-ylmethyl 3-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate
CID 17178822

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 3-(4-butoxybenzoyl)oxybenzoate?
The IUPAC name of oxolan-2-ylmethyl 3-(4-butoxybenzoyl)oxybenzoate (CID 17178841) is oxolan-2-ylmethyl 3-(4-butoxybenzoyl)oxybenzoate.
What is the SMILES notation for oxolan-2-ylmethyl 3-(4-butoxybenzoyl)oxybenzoate?
The canonical SMILES for oxolan-2-ylmethyl 3-(4-butoxybenzoyl)oxybenzoate is CCCCOc1ccc(C(=O)Oc2cccc(C(=O)OCC3CCCO3)c2)cc1.
What is the InChIKey of oxolan-2-ylmethyl 3-(4-butoxybenzoyl)oxybenzoate?
The InChIKey is XXCSSNTVZABGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O6/c1-2-3-13-26-19-11-9-17(10-12-19)23(25)29-20-7-4-6-18(15-20)22(24)28-16-21-8-5-14-27-21/h4,6-7,9-12,15,21H,2-3,5,8,13-14,16H2,1H3.
What are the key properties of oxolan-2-ylmethyl 3-(4-butoxybenzoyl)oxybenzoate?
oxolan-2-ylmethyl 3-(4-butoxybenzoyl)oxybenzoate has a molecular weight of 398.46 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 3-(4-butoxybenzoyl)oxybenzoate is sourced from PubChem (CID 17178841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).