1-O-[2-(4-benzoylphenoxy)ethyl] 5-O-(thiiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate

C28H34O6S — CID 175630871

IUPAC1-O-[2-(4-benzoylphenoxy)ethyl] 5-O-(thiiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCC1CS1)C(=O)OCCOc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C28H34O6S/c1-5-28(4,19-27(2,3)25(30)34-17-23-18-35-23)26(31)33-16-15-32-22-13-11-21(12-14-22)24(29)20-9-7-6-8-10-20/h6-14,23H,5,15-19H2,1-4H3
InChIKeyIIDBDCGVCPTRGQ-UHFFFAOYSA-N
MW498.64 g/mol
LogP5.33
Rot. Bonds13

About 1-O-[2-(4-benzoylphenoxy)ethyl] 5-O-(thiiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate

1-O-[2-(4-benzoylphenoxy)ethyl] 5-O-(thiiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 175630871) has the molecular formula C28H34O6S and a molecular weight of 498.64 g/mol. Its IUPAC name is 1-O-[2-(4-benzoylphenoxy)ethyl] 5-O-(thiiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-[2-(4-benzoylphenoxy)ethyl] 5-O-(thiiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID175630871
Molecular FormulaC28H34O6S
Molecular Weight498.64 g/mol
Exact Mass498.21
IUPAC Name1-O-[2-(4-benzoylphenoxy)ethyl] 5-O-(thiiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCC1CS1)C(=O)OCCOc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C28H34O6S/c1-5-28(4,19-27(2,3)25(30)34-17-23-18-35-23)26(31)33-16-15-32-22-13-11-21(12-14-22)24(29)20-9-7-6-8-10-20/h6-14,23H,5,15-19H2,1-4H3
InChIKeyIIDBDCGVCPTRGQ-UHFFFAOYSA-N
XLogP5.33
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.64
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

11-(4-benzoylphenoxy)undecyl 2-bromo-2-methylpropanoate
CID 153483732
(4-methylphenyl)-[4-[2-[2,2,4-trimethyl-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonyl)hexanoyl]oxyethoxy]phenyl]iodanium
CID 20582206
1-O-[2-[4-(4-methylphenyl)iodanuidylphenoxy]ethyl] 5-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59061654
2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate
CID 156654615
2-(4-triphenylsilylphenoxy)ethyl 2,2-dimethylbutanoate
CID 156654620
[4-(2-aminooxyethoxy)phenyl]-phenylmethanone
CID 122389379
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-(2-benzoyl-2-methylbutyl)-2,4,4-trimethylpentanedioate
CID 23391469
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 174345875
[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717760
2-[4-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]phenoxy]ethyl 2-bromo-2-methylpropanoate
CID 101196736
1-O-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 118200572

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(4-benzoylphenoxy)ethyl] 5-O-(thiiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of 1-O-[2-(4-benzoylphenoxy)ethyl] 5-O-(thiiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate (CID 175630871) is 1-O-[2-(4-benzoylphenoxy)ethyl] 5-O-(thiiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-[2-(4-benzoylphenoxy)ethyl] 5-O-(thiiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for 1-O-[2-(4-benzoylphenoxy)ethyl] 5-O-(thiiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OCC1CS1)C(=O)OCCOc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 1-O-[2-(4-benzoylphenoxy)ethyl] 5-O-(thiiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is IIDBDCGVCPTRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O6S/c1-5-28(4,19-27(2,3)25(30)34-17-23-18-35-23)26(31)33-16-15-32-22-13-11-21(12-14-22)24(29)20-9-7-6-8-10-20/h6-14,23H,5,15-19H2,1-4H3.
What are the key properties of 1-O-[2-(4-benzoylphenoxy)ethyl] 5-O-(thiiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate?
1-O-[2-(4-benzoylphenoxy)ethyl] 5-O-(thiiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 498.64 g/mol, XLogP of 5.33, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(4-benzoylphenoxy)ethyl] 5-O-(thiiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 175630871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).