oxolan-2-ylmethyl 3-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxybenzoate

C24H27BrO6 — CID 17178879

IUPACoxolan-2-ylmethyl 3-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxybenzoate
SMILESCC(C)(C)c1cc(Br)ccc1OCC(=O)Oc1cccc(C(=O)OCC2CCCO2)c1
InChIInChI=1S/C24H27BrO6/c1-24(2,3)20-13-17(25)9-10-21(20)29-15-22(26)31-18-7-4-6-16(12-18)23(27)30-14-19-8-5-11-28-19/h4,6-7,9-10,12-13,19H,5,8,11,14-15H2,1-3H3
InChIKeyKPYPVCVIKDZCRV-UHFFFAOYSA-N
MW491.38 g/mol
LogP5.07
Rot. Bonds7

About oxolan-2-ylmethyl 3-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxybenzoate

oxolan-2-ylmethyl 3-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxybenzoate (PubChem CID 17178879) has the molecular formula C24H27BrO6 and a molecular weight of 491.38 g/mol. Its IUPAC name is oxolan-2-ylmethyl 3-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxybenzoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 3-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxybenzoate
PubChem CID17178879
Molecular FormulaC24H27BrO6
Molecular Weight491.38 g/mol
Exact Mass490.10
IUPAC Nameoxolan-2-ylmethyl 3-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxybenzoate
SMILESCC(C)(C)c1cc(Br)ccc1OCC(=O)Oc1cccc(C(=O)OCC2CCCO2)c1
InChIInChI=1S/C24H27BrO6/c1-24(2,3)20-13-17(25)9-10-21(20)29-15-22(26)31-18-7-4-6-16(12-18)23(27)30-14-19-8-5-11-28-19/h4,6-7,9-10,12-13,19H,5,8,11,14-15H2,1-3H3
InChIKeyKPYPVCVIKDZCRV-UHFFFAOYSA-N
XLogP5.07
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.38
LogP ≤ 55.07
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-(2,5-dimethylphenoxy)acetyl]oxybenzoate
CID 17178822
[3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-bromo-4-methylbenzoate
CID 17178819
oxolan-2-ylmethyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17178841
2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 17051638
oxolan-2-ylmethyl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate
CID 17178851
ethyl 7-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
CID 19180093
oxan-2-ylmethyl 2-(4-bromophenoxy)acetate
CID 78769379
oxolan-2-ylmethyl 3-ethoxy-4-methoxybenzoate
CID 86913835
1-[3-(oxolan-2-ylmethoxy)phenyl]ethanone
CID 24697722
[3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 17178797
(4-bromo-2-tert-butylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 17074465
2-methoxyethyl 3-[2-(2-bromo-4-methylphenoxy)acetyl]oxybenzoate
CID 17170832

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 3-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxybenzoate?
The IUPAC name of oxolan-2-ylmethyl 3-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxybenzoate (CID 17178879) is oxolan-2-ylmethyl 3-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxybenzoate.
What is the SMILES notation for oxolan-2-ylmethyl 3-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxybenzoate?
The canonical SMILES for oxolan-2-ylmethyl 3-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxybenzoate is CC(C)(C)c1cc(Br)ccc1OCC(=O)Oc1cccc(C(=O)OCC2CCCO2)c1.
What is the InChIKey of oxolan-2-ylmethyl 3-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxybenzoate?
The InChIKey is KPYPVCVIKDZCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrO6/c1-24(2,3)20-13-17(25)9-10-21(20)29-15-22(26)31-18-7-4-6-16(12-18)23(27)30-14-19-8-5-11-28-19/h4,6-7,9-10,12-13,19H,5,8,11,14-15H2,1-3H3.
What are the key properties of oxolan-2-ylmethyl 3-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxybenzoate?
oxolan-2-ylmethyl 3-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxybenzoate has a molecular weight of 491.38 g/mol, XLogP of 5.07, 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-(4-bromo-2-tert-butylphenoxy)acetyl]oxybenzoate is sourced from PubChem (CID 17178879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).