oxolan-2-ylmethyl 3-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate

C22H24O6 — CID 17178822

IUPACoxolan-2-ylmethyl 3-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate
SMILESCc1ccc(C)c(OCC(=O)Oc2cccc(C(=O)OCC3CCCO3)c2)c1
InChIInChI=1S/C22H24O6/c1-15-8-9-16(2)20(11-15)26-14-21(23)28-18-6-3-5-17(12-18)22(24)27-13-19-7-4-10-25-19/h3,5-6,8-9,11-12,19H,4,7,10,13-14H2,1-2H3
InChIKeyQCJNVTYILCFHIX-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.62
Rot. Bonds7

About oxolan-2-ylmethyl 3-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate

oxolan-2-ylmethyl 3-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate (PubChem CID 17178822) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is oxolan-2-ylmethyl 3-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 3-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate
PubChem CID17178822
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Nameoxolan-2-ylmethyl 3-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate
SMILESCc1ccc(C)c(OCC(=O)Oc2cccc(C(=O)OCC3CCCO3)c2)c1
InChIInChI=1S/C22H24O6/c1-15-8-9-16(2)20(11-15)26-14-21(23)28-18-6-3-5-17(12-18)22(24)27-13-19-7-4-10-25-19/h3,5-6,8-9,11-12,19H,4,7,10,13-14H2,1-2H3
InChIKeyQCJNVTYILCFHIX-UHFFFAOYSA-N
XLogP3.62
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

oxolan-2-ylmethyl 3-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxybenzoate
CID 17178879
[3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-bromo-4-methylbenzoate
CID 17178819
oxolan-2-ylmethyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17178841
2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 71627927
(2S)-2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 97170620
oxolan-2-ylmethyl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate
CID 17178851
1-[3-(oxolan-2-ylmethoxy)phenyl]ethanone
CID 24697722
[3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 17178797
oxan-2-ylmethyl 3-amino-4-methylbenzoate
CID 60730857
2-methoxyethyl 3-[2-(2-bromo-4-methylphenoxy)acetyl]oxybenzoate
CID 17170832
2-(2,4-dimethylphenoxy)-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 17141795
bis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate
CID 67831288

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 3-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate?
The IUPAC name of oxolan-2-ylmethyl 3-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate (CID 17178822) is oxolan-2-ylmethyl 3-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate.
What is the SMILES notation for oxolan-2-ylmethyl 3-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate?
The canonical SMILES for oxolan-2-ylmethyl 3-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate is Cc1ccc(C)c(OCC(=O)Oc2cccc(C(=O)OCC3CCCO3)c2)c1.
What is the InChIKey of oxolan-2-ylmethyl 3-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate?
The InChIKey is QCJNVTYILCFHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O6/c1-15-8-9-16(2)20(11-15)26-14-21(23)28-18-6-3-5-17(12-18)22(24)27-13-19-7-4-10-25-19/h3,5-6,8-9,11-12,19H,4,7,10,13-14H2,1-2H3.
What are the key properties of oxolan-2-ylmethyl 3-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate?
oxolan-2-ylmethyl 3-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate has a molecular weight of 384.43 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 3-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate is sourced from PubChem (CID 17178822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).