[1-[2-(2-benzoyloxy-2-methylpropanoyl)oxyphenoxy]-2-methyl-1-oxopropan-2-yl] benzoate

C28H26O8 — CID 141424460

IUPAC[1-[2-(2-benzoyloxy-2-methylpropanoyl)oxyphenoxy]-2-methyl-1-oxopropan-2-yl] benzoate
SMILESCC(C)(OC(=O)c1ccccc1)C(=O)Oc1ccccc1OC(=O)C(C)(C)OC(=O)c1ccccc1
InChIInChI=1S/C28H26O8/c1-27(2,35-23(29)19-13-7-5-8-14-19)25(31)33-21-17-11-12-18-22(21)34-26(32)28(3,4)36-24(30)20-15-9-6-10-16-20/h5-18H,1-4H3
InChIKeyWCSDVDZOWCKPPW-UHFFFAOYSA-N
MW490.51 g/mol
LogP4.77
Rot. Bonds8

About [1-[2-(2-benzoyloxy-2-methylpropanoyl)oxyphenoxy]-2-methyl-1-oxopropan-2-yl] benzoate

[1-[2-(2-benzoyloxy-2-methylpropanoyl)oxyphenoxy]-2-methyl-1-oxopropan-2-yl] benzoate (PubChem CID 141424460) has the molecular formula C28H26O8 and a molecular weight of 490.51 g/mol. Its IUPAC name is [1-[2-(2-benzoyloxy-2-methylpropanoyl)oxyphenoxy]-2-methyl-1-oxopropan-2-yl] benzoate.

Molecular Properties

Compound Name[1-[2-(2-benzoyloxy-2-methylpropanoyl)oxyphenoxy]-2-methyl-1-oxopropan-2-yl] benzoate
PubChem CID141424460
Molecular FormulaC28H26O8
Molecular Weight490.51 g/mol
Exact Mass490.16
IUPAC Name[1-[2-(2-benzoyloxy-2-methylpropanoyl)oxyphenoxy]-2-methyl-1-oxopropan-2-yl] benzoate
SMILESCC(C)(OC(=O)c1ccccc1)C(=O)Oc1ccccc1OC(=O)C(C)(C)OC(=O)c1ccccc1
InChIInChI=1S/C28H26O8/c1-27(2,35-23(29)19-13-7-5-8-14-19)25(31)33-21-17-11-12-18-22(21)34-26(32)28(3,4)36-24(30)20-15-9-6-10-16-20/h5-18H,1-4H3
InChIKeyWCSDVDZOWCKPPW-UHFFFAOYSA-N
XLogP4.77
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,2-dimethylpropanoyloxy)phenyl] benzoate
CID 2320209
CID 162139404
CID 162139404
[2-(2-bromo-2-methylpropanoyl)oxyphenyl] 2-bromo-2-methylpropanoate
CID 101006572
(2-tert-butylphenyl) benzoate
CID 734595
(1-oxo-1-phenyl-2-sulfamoylpropan-2-yl) benzoate
CID 174298365
(3-oxo-2-phenylbutan-2-yl) benzoate
CID 102265108
2-methylpentan-2-yl benzoate;hydrate
CID 162320835
(3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate
CID 21302045
2-(2-iodo-2-methylpropanoyl)oxybenzoic acid
CID 154609479
benzoyl benzenecarboperoxoate;2-tert-butylperoxy-2-methylpropane
CID 87385719
(2-benzoyloxy-2,3,3-trimethylbutyl) benzoate
CID 23126013
[2-(2-oxopropoxy)phenyl] benzoate
CID 2142046

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2-benzoyloxy-2-methylpropanoyl)oxyphenoxy]-2-methyl-1-oxopropan-2-yl] benzoate?
The IUPAC name of [1-[2-(2-benzoyloxy-2-methylpropanoyl)oxyphenoxy]-2-methyl-1-oxopropan-2-yl] benzoate (CID 141424460) is [1-[2-(2-benzoyloxy-2-methylpropanoyl)oxyphenoxy]-2-methyl-1-oxopropan-2-yl] benzoate.
What is the SMILES notation for [1-[2-(2-benzoyloxy-2-methylpropanoyl)oxyphenoxy]-2-methyl-1-oxopropan-2-yl] benzoate?
The canonical SMILES for [1-[2-(2-benzoyloxy-2-methylpropanoyl)oxyphenoxy]-2-methyl-1-oxopropan-2-yl] benzoate is CC(C)(OC(=O)c1ccccc1)C(=O)Oc1ccccc1OC(=O)C(C)(C)OC(=O)c1ccccc1.
What is the InChIKey of [1-[2-(2-benzoyloxy-2-methylpropanoyl)oxyphenoxy]-2-methyl-1-oxopropan-2-yl] benzoate?
The InChIKey is WCSDVDZOWCKPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O8/c1-27(2,35-23(29)19-13-7-5-8-14-19)25(31)33-21-17-11-12-18-22(21)34-26(32)28(3,4)36-24(30)20-15-9-6-10-16-20/h5-18H,1-4H3.
What are the key properties of [1-[2-(2-benzoyloxy-2-methylpropanoyl)oxyphenoxy]-2-methyl-1-oxopropan-2-yl] benzoate?
[1-[2-(2-benzoyloxy-2-methylpropanoyl)oxyphenoxy]-2-methyl-1-oxopropan-2-yl] benzoate has a molecular weight of 490.51 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2-benzoyloxy-2-methylpropanoyl)oxyphenoxy]-2-methyl-1-oxopropan-2-yl] benzoate is sourced from PubChem (CID 141424460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).