[2-prop-2-enoyloxy-4-[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate

C31H26O8 — CID 118680428

IUPAC[2-prop-2-enoyloxy-4-[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=CC(=O)Oc1ccc(CCC(=O)Oc2ccc(-c3ccc(OC(=O)C(=C)C)c(OC(=O)C=C)c3)cc2)cc1
InChIInChI=1S/C31H26O8/c1-5-28(32)36-24-13-7-21(8-14-24)9-18-30(34)37-25-15-10-22(11-16-25)23-12-17-26(39-31(35)20(3)4)27(19-23)38-29(33)6-2/h5-8,10-17,19H,1-3,9,18H2,4H3
InChIKeyJIYWPFYOFIJINR-UHFFFAOYSA-N
MW526.54 g/mol
LogP5.56
Rot. Bonds11

About [2-prop-2-enoyloxy-4-[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate

[2-prop-2-enoyloxy-4-[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 118680428) has the molecular formula C31H26O8 and a molecular weight of 526.54 g/mol. Its IUPAC name is [2-prop-2-enoyloxy-4-[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-prop-2-enoyloxy-4-[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate
PubChem CID118680428
Molecular FormulaC31H26O8
Molecular Weight526.54 g/mol
Exact Mass526.16
IUPAC Name[2-prop-2-enoyloxy-4-[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=CC(=O)Oc1ccc(CCC(=O)Oc2ccc(-c3ccc(OC(=O)C(=C)C)c(OC(=O)C=C)c3)cc2)cc1
InChIInChI=1S/C31H26O8/c1-5-28(32)36-24-13-7-21(8-14-24)9-18-30(34)37-25-15-10-22(11-16-25)23-12-17-26(39-31(35)20(3)4)27(19-23)38-29(33)6-2/h5-8,10-17,19H,1-3,9,18H2,4H3
InChIKeyJIYWPFYOFIJINR-UHFFFAOYSA-N
XLogP5.56
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate
CID 126611178
[4-[3-fluoro-4-[3-(3-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 118458206
[4-[4-[2-[4-(4-prop-2-enoyloxyphenyl)phenyl]ethyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 155219900
[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]phenyl] 2-methylpropanoate
CID 146245833
[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-methylprop-2-enoate
CID 118975493
[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-prop-2-enoyloxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118975632
[4-[2-fluoro-4-[4-[3-[4-(2-formylprop-2-enoxy)-3-prop-2-enoyloxyphenyl]propanoyloxy]phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 129172169
[2-fluoro-4-(4-methoxyphenyl)phenyl] 3-[3,4-di(prop-2-enoyloxy)phenyl]propanoate
CID 134467370
[4-[3,4-di(prop-2-enoyloxy)benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate;[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]-3-fluorophenyl]phenyl] 2-methylprop-2-enoate;[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]-3-methoxyphenyl]phenyl] 2-methylprop-2-enoate;[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]-3-propanoyloxyphenyl]phenyl] 2-methylprop-2-enoate;[4-[3-[2-fluoro-4-(4-prop-2-enoyloxyphenyl)phenoxy]-3-oxopropyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate;[2-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl] 3-[3,4-di(prop-2-enoyloxy)phenyl]propanoate;2-(4-prop-2-enoyloxyphenyl)ethyl 4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoate;[4-(4-prop-2-enoyloxyphenyl)phenyl] 4-prop-2-enoyloxybenzoate
CID 159521697
[4-[4-[3-[3-buta-1,3-dien-2-yloxy-4-(2-methylprop-2-enoyloxy)phenyl]propanoyloxy]-3-fluorophenyl]phenyl] 2-methylpropanoate
CID 126621373
[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118680413
[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 89212422

Frequently Asked Questions

What is the IUPAC name of [2-prop-2-enoyloxy-4-[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [2-prop-2-enoyloxy-4-[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate (CID 118680428) is [2-prop-2-enoyloxy-4-[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-prop-2-enoyloxy-4-[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-prop-2-enoyloxy-4-[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate is C=CC(=O)Oc1ccc(CCC(=O)Oc2ccc(-c3ccc(OC(=O)C(=C)C)c(OC(=O)C=C)c3)cc2)cc1.
What is the InChIKey of [2-prop-2-enoyloxy-4-[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is JIYWPFYOFIJINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26O8/c1-5-28(32)36-24-13-7-21(8-14-24)9-18-30(34)37-25-15-10-22(11-16-25)23-12-17-26(39-31(35)20(3)4)27(19-23)38-29(33)6-2/h5-8,10-17,19H,1-3,9,18H2,4H3.
What are the key properties of [2-prop-2-enoyloxy-4-[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate?
[2-prop-2-enoyloxy-4-[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 526.54 g/mol, XLogP of 5.56, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-prop-2-enoyloxy-4-[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118680428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).