[3-[3-(1-hydroxyprop-2-enoxymethyl)-5-(prop-2-enoyloxymethyl)phenyl]-5-(prop-2-enoyloxymethyl)phenyl]methyl prop-2-enoate

C28H28O8 — CID 130280727

IUPAC[3-[3-(1-hydroxyprop-2-enoxymethyl)-5-(prop-2-enoyloxymethyl)phenyl]-5-(prop-2-enoyloxymethyl)phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1cc(COC(=O)C=C)cc(-c2cc(COC(=O)C=C)cc(COC(O)C=C)c2)c1
InChIInChI=1S/C28H28O8/c1-5-25(29)33-15-19-9-20(16-34-26(30)6-2)12-23(11-19)24-13-21(17-35-27(31)7-3)10-22(14-24)18-36-28(32)8-4/h5-14,25,29H,1-4,15-18H2
InChIKeyVCXFJWQNUBILKN-UHFFFAOYSA-N
MW492.52 g/mol
LogP4.06
Rot. Bonds14

About [3-[3-(1-hydroxyprop-2-enoxymethyl)-5-(prop-2-enoyloxymethyl)phenyl]-5-(prop-2-enoyloxymethyl)phenyl]methyl prop-2-enoate

[3-[3-(1-hydroxyprop-2-enoxymethyl)-5-(prop-2-enoyloxymethyl)phenyl]-5-(prop-2-enoyloxymethyl)phenyl]methyl prop-2-enoate (PubChem CID 130280727) has the molecular formula C28H28O8 and a molecular weight of 492.52 g/mol. Its IUPAC name is [3-[3-(1-hydroxyprop-2-enoxymethyl)-5-(prop-2-enoyloxymethyl)phenyl]-5-(prop-2-enoyloxymethyl)phenyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[3-[3-(1-hydroxyprop-2-enoxymethyl)-5-(prop-2-enoyloxymethyl)phenyl]-5-(prop-2-enoyloxymethyl)phenyl]methyl prop-2-enoate
PubChem CID130280727
Molecular FormulaC28H28O8
Molecular Weight492.52 g/mol
Exact Mass492.18
IUPAC Name[3-[3-(1-hydroxyprop-2-enoxymethyl)-5-(prop-2-enoyloxymethyl)phenyl]-5-(prop-2-enoyloxymethyl)phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1cc(COC(=O)C=C)cc(-c2cc(COC(=O)C=C)cc(COC(O)C=C)c2)c1
InChIInChI=1S/C28H28O8/c1-5-25(29)33-15-19-9-20(16-34-26(30)6-2)12-23(11-19)24-13-21(17-35-27(31)7-3)10-22(14-24)18-36-28(32)8-4/h5-14,25,29H,1-4,15-18H2
InChIKeyVCXFJWQNUBILKN-UHFFFAOYSA-N
XLogP4.06
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(prop-2-enoyloxymethyl)benzoyl]phenyl]methyl prop-2-enoate
CID 171722962
[3-[(trimethyl-λ4-sulfanyl)methyl]phenyl]methyl prop-2-enoate
CID 138480975
[4-(prop-2-enoyloxymethyl)phenyl] 4-[4-(prop-2-enoyloxymethyl)phenyl]benzoate
CID 58471422
[4-(acetyloxymethyl)furan-2-yl]methyl prop-2-enoate
CID 167287883
CID 159481428
CID 159481428
[4-[1-[4-(prop-2-enoyloxymethyl)phenyl]propyl]phenyl]methyl prop-2-enoate
CID 174980361
anthracen-2-ylmethyl prop-2-enoate
CID 163424587
[4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 20718187
benzyl prop-2-enoate;but-2-enedioic acid
CID 70273802
2-benzofuran-5-ylmethyl prop-2-enoate
CID 174509033
(4-methylsulfanylphenyl)methyl prop-2-enoate
CID 171485836
furan-2-ylmethyl prop-2-enoate;hydron
CID 174819627

Frequently Asked Questions

What is the IUPAC name of [3-[3-(1-hydroxyprop-2-enoxymethyl)-5-(prop-2-enoyloxymethyl)phenyl]-5-(prop-2-enoyloxymethyl)phenyl]methyl prop-2-enoate?
The IUPAC name of [3-[3-(1-hydroxyprop-2-enoxymethyl)-5-(prop-2-enoyloxymethyl)phenyl]-5-(prop-2-enoyloxymethyl)phenyl]methyl prop-2-enoate (CID 130280727) is [3-[3-(1-hydroxyprop-2-enoxymethyl)-5-(prop-2-enoyloxymethyl)phenyl]-5-(prop-2-enoyloxymethyl)phenyl]methyl prop-2-enoate.
What is the SMILES notation for [3-[3-(1-hydroxyprop-2-enoxymethyl)-5-(prop-2-enoyloxymethyl)phenyl]-5-(prop-2-enoyloxymethyl)phenyl]methyl prop-2-enoate?
The canonical SMILES for [3-[3-(1-hydroxyprop-2-enoxymethyl)-5-(prop-2-enoyloxymethyl)phenyl]-5-(prop-2-enoyloxymethyl)phenyl]methyl prop-2-enoate is C=CC(=O)OCc1cc(COC(=O)C=C)cc(-c2cc(COC(=O)C=C)cc(COC(O)C=C)c2)c1.
What is the InChIKey of [3-[3-(1-hydroxyprop-2-enoxymethyl)-5-(prop-2-enoyloxymethyl)phenyl]-5-(prop-2-enoyloxymethyl)phenyl]methyl prop-2-enoate?
The InChIKey is VCXFJWQNUBILKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O8/c1-5-25(29)33-15-19-9-20(16-34-26(30)6-2)12-23(11-19)24-13-21(17-35-27(31)7-3)10-22(14-24)18-36-28(32)8-4/h5-14,25,29H,1-4,15-18H2.
What are the key properties of [3-[3-(1-hydroxyprop-2-enoxymethyl)-5-(prop-2-enoyloxymethyl)phenyl]-5-(prop-2-enoyloxymethyl)phenyl]methyl prop-2-enoate?
[3-[3-(1-hydroxyprop-2-enoxymethyl)-5-(prop-2-enoyloxymethyl)phenyl]-5-(prop-2-enoyloxymethyl)phenyl]methyl prop-2-enoate has a molecular weight of 492.52 g/mol, XLogP of 4.06, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(1-hydroxyprop-2-enoxymethyl)-5-(prop-2-enoyloxymethyl)phenyl]-5-(prop-2-enoyloxymethyl)phenyl]methyl prop-2-enoate is sourced from PubChem (CID 130280727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).