4-[3-[2-(4-benzoylphenoxy)acetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate

C25H28O8 — CID 58385532

IUPAC4-[3-[2-(4-benzoylphenoxy)acetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOCC(O)COC(=O)COc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H28O8/c1-2-23(27)31-15-7-6-14-30-16-21(26)17-33-24(28)18-32-22-12-10-20(11-13-22)25(29)19-8-4-3-5-9-19/h2-5,8-13,21,26H,1,6-7,14-18H2
InChIKeyUOIMZHZOCRIHJI-UHFFFAOYSA-N
MW456.49 g/mol
LogP2.73
Rot. Bonds15

About 4-[3-[2-(4-benzoylphenoxy)acetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate

4-[3-[2-(4-benzoylphenoxy)acetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate (PubChem CID 58385532) has the molecular formula C25H28O8 and a molecular weight of 456.49 g/mol. Its IUPAC name is 4-[3-[2-(4-benzoylphenoxy)acetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate.

Molecular Properties

Compound Name4-[3-[2-(4-benzoylphenoxy)acetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate
PubChem CID58385532
Molecular FormulaC25H28O8
Molecular Weight456.49 g/mol
Exact Mass456.18
IUPAC Name4-[3-[2-(4-benzoylphenoxy)acetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOCC(O)COC(=O)COc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H28O8/c1-2-23(27)31-15-7-6-14-30-16-21(26)17-33-24(28)18-32-22-12-10-20(11-13-22)25(29)19-8-4-3-5-9-19/h2-5,8-13,21,26H,1,6-7,14-18H2
InChIKeyUOIMZHZOCRIHJI-UHFFFAOYSA-N
XLogP2.73
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-benzoylphenoxy)carbonyloxypropyl prop-2-enoate
CID 22892324
8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate
CID 150942028
(2-hydroxy-3-phenoxypropyl) prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 91047100
ethenyl 2-(4-benzoylphenoxy)acetate
CID 154092320
2-[2-[1-[2-(4-benzoylphenoxy)ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 134268276
[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate;3-[3-(3-prop-2-enoyloxypropoxy)propoxy]propyl prop-2-enoate
CID 165050415
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
[2-hydroxy-3-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)butoxy]propyl] propanoate
CID 123812223
6-(2-benzoylphenoxy)hexyl prop-2-enoate
CID 172762769
[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-3-carboxylate
CID 58385540
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
benzyl 2-(4-benzoylphenoxy)acetate
CID 7839644

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-benzoylphenoxy)acetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate?
The IUPAC name of 4-[3-[2-(4-benzoylphenoxy)acetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate (CID 58385532) is 4-[3-[2-(4-benzoylphenoxy)acetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate.
What is the SMILES notation for 4-[3-[2-(4-benzoylphenoxy)acetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate?
The canonical SMILES for 4-[3-[2-(4-benzoylphenoxy)acetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate is C=CC(=O)OCCCCOCC(O)COC(=O)COc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[3-[2-(4-benzoylphenoxy)acetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate?
The InChIKey is UOIMZHZOCRIHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O8/c1-2-23(27)31-15-7-6-14-30-16-21(26)17-33-24(28)18-32-22-12-10-20(11-13-22)25(29)19-8-4-3-5-9-19/h2-5,8-13,21,26H,1,6-7,14-18H2.
What are the key properties of 4-[3-[2-(4-benzoylphenoxy)acetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate?
4-[3-[2-(4-benzoylphenoxy)acetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate has a molecular weight of 456.49 g/mol, XLogP of 2.73, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-benzoylphenoxy)acetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate is sourced from PubChem (CID 58385532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).