[2-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate

C27H30O6 — CID 123357249

IUPAC[2-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COC(=O)CC)Cc1ccc(-c2ccc(OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C27H30O6/c1-6-25(28)31-16-21(17-32-26(29)18(2)3)15-20-7-9-22(10-8-20)23-11-13-24(14-12-23)33-27(30)19(4)5/h7-14,21H,2,4,6,15-17H2,1,3,5H3
InChIKeyOQFLUOWKHDENQQ-UHFFFAOYSA-N
MW450.53 g/mol
LogP5.07
Rot. Bonds11

About [2-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate

[2-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate (PubChem CID 123357249) has the molecular formula C27H30O6 and a molecular weight of 450.53 g/mol. Its IUPAC name is [2-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate
PubChem CID123357249
Molecular FormulaC27H30O6
Molecular Weight450.53 g/mol
Exact Mass450.20
IUPAC Name[2-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COC(=O)CC)Cc1ccc(-c2ccc(OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C27H30O6/c1-6-25(28)31-16-21(17-32-26(29)18(2)3)15-20-7-9-22(10-8-20)23-11-13-24(14-12-23)33-27(30)19(4)5/h7-14,21H,2,4,6,15-17H2,1,3,5H3
InChIKeyOQFLUOWKHDENQQ-UHFFFAOYSA-N
XLogP5.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 146513219
[4-(3-methoxy-4-propanoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 139527455
[4-[3-(4-propanoyloxyphenyl)-5-prop-1-en-2-ylphenyl]phenyl] 2-methylprop-2-enoate
CID 146659672
[4-[4-[(2R)-2-aminopropyl]phenyl]phenyl] propanoate
CID 91530877
2-[4-[4-(2-propanoyloxyethoxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 163508715
[4-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]phenyl] 2-methylprop-2-enoate
CID 155241279
[4-[4-(2-fluoro-4-propanoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 146508311
[2-[[4-[3-fluoro-4-(2-methylprop-2-enoxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 126569823
[4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 159911565
[2-[[4-[4-(4-butylphenyl)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;2-[[4-[4-(4-butylphenyl)phenyl]phenyl]methyl]propane-1,3-diol;2-methylprop-2-enoic acid;molecular iodine;triiodide;hydroiodide
CID 159468041
[4-[4-[[4-(4-propanoyloxyphenyl)phenyl]methyl]phenyl]phenyl] propanoate
CID 155670242
(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate (CID 123357249) is [2-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COC(=O)CC)Cc1ccc(-c2ccc(OC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of [2-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate?
The InChIKey is OQFLUOWKHDENQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O6/c1-6-25(28)31-16-21(17-32-26(29)18(2)3)15-20-7-9-22(10-8-20)23-11-13-24(14-12-23)33-27(30)19(4)5/h7-14,21H,2,4,6,15-17H2,1,3,5H3.
What are the key properties of [2-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate?
[2-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate has a molecular weight of 450.53 g/mol, XLogP of 5.07, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 123357249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).