[1-phenoxy-1-[4-[4-(1-phenoxy-1-prop-2-enoyloxypropoxy)phenyl]phenoxy]propyl] prop-2-enoate

C36H34O8 — CID 89187894

IUPAC[1-phenoxy-1-[4-[4-(1-phenoxy-1-prop-2-enoyloxypropoxy)phenyl]phenoxy]propyl] prop-2-enoate
SMILESC=CC(=O)OC(CC)(Oc1ccccc1)Oc1ccc(-c2ccc(OC(CC)(OC(=O)C=C)Oc3ccccc3)cc2)cc1
InChIInChI=1S/C36H34O8/c1-5-33(37)43-35(7-3,39-29-15-11-9-12-16-29)41-31-23-19-27(20-24-31)28-21-25-32(26-22-28)42-36(8-4,44-34(38)6-2)40-30-17-13-10-14-18-30/h5-6,9-26H,1-2,7-8H2,3-4H3
InChIKeyZFARAFPPUNPAII-UHFFFAOYSA-N
MW594.66 g/mol
LogP7.86
Rot. Bonds15

About [1-phenoxy-1-[4-[4-(1-phenoxy-1-prop-2-enoyloxypropoxy)phenyl]phenoxy]propyl] prop-2-enoate

[1-phenoxy-1-[4-[4-(1-phenoxy-1-prop-2-enoyloxypropoxy)phenyl]phenoxy]propyl] prop-2-enoate (PubChem CID 89187894) has the molecular formula C36H34O8 and a molecular weight of 594.66 g/mol. Its IUPAC name is [1-phenoxy-1-[4-[4-(1-phenoxy-1-prop-2-enoyloxypropoxy)phenyl]phenoxy]propyl] prop-2-enoate.

Molecular Properties

Compound Name[1-phenoxy-1-[4-[4-(1-phenoxy-1-prop-2-enoyloxypropoxy)phenyl]phenoxy]propyl] prop-2-enoate
PubChem CID89187894
Molecular FormulaC36H34O8
Molecular Weight594.66 g/mol
Exact Mass594.23
IUPAC Name[1-phenoxy-1-[4-[4-(1-phenoxy-1-prop-2-enoyloxypropoxy)phenyl]phenoxy]propyl] prop-2-enoate
SMILESC=CC(=O)OC(CC)(Oc1ccccc1)Oc1ccc(-c2ccc(OC(CC)(OC(=O)C=C)Oc3ccccc3)cc2)cc1
InChIInChI=1S/C36H34O8/c1-5-33(37)43-35(7-3,39-29-15-11-9-12-16-29)41-31-23-19-27(20-24-31)28-21-25-32(26-22-28)42-36(8-4,44-34(38)6-2)40-30-17-13-10-14-18-30/h5-6,9-26H,1-2,7-8H2,3-4H3
InChIKeyZFARAFPPUNPAII-UHFFFAOYSA-N
XLogP7.86
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.66
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-phenoxy-1-[4-[4-(1-phenoxy-1-prop-2-enoyloxypropoxy)phenyl]phenoxy]propyl] prop-2-enoate?
The IUPAC name of [1-phenoxy-1-[4-[4-(1-phenoxy-1-prop-2-enoyloxypropoxy)phenyl]phenoxy]propyl] prop-2-enoate (CID 89187894) is [1-phenoxy-1-[4-[4-(1-phenoxy-1-prop-2-enoyloxypropoxy)phenyl]phenoxy]propyl] prop-2-enoate.
What is the SMILES notation for [1-phenoxy-1-[4-[4-(1-phenoxy-1-prop-2-enoyloxypropoxy)phenyl]phenoxy]propyl] prop-2-enoate?
The canonical SMILES for [1-phenoxy-1-[4-[4-(1-phenoxy-1-prop-2-enoyloxypropoxy)phenyl]phenoxy]propyl] prop-2-enoate is C=CC(=O)OC(CC)(Oc1ccccc1)Oc1ccc(-c2ccc(OC(CC)(OC(=O)C=C)Oc3ccccc3)cc2)cc1.
What is the InChIKey of [1-phenoxy-1-[4-[4-(1-phenoxy-1-prop-2-enoyloxypropoxy)phenyl]phenoxy]propyl] prop-2-enoate?
The InChIKey is ZFARAFPPUNPAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34O8/c1-5-33(37)43-35(7-3,39-29-15-11-9-12-16-29)41-31-23-19-27(20-24-31)28-21-25-32(26-22-28)42-36(8-4,44-34(38)6-2)40-30-17-13-10-14-18-30/h5-6,9-26H,1-2,7-8H2,3-4H3.
What are the key properties of [1-phenoxy-1-[4-[4-(1-phenoxy-1-prop-2-enoyloxypropoxy)phenyl]phenoxy]propyl] prop-2-enoate?
[1-phenoxy-1-[4-[4-(1-phenoxy-1-prop-2-enoyloxypropoxy)phenyl]phenoxy]propyl] prop-2-enoate has a molecular weight of 594.66 g/mol, XLogP of 7.86, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phenoxy-1-[4-[4-(1-phenoxy-1-prop-2-enoyloxypropoxy)phenyl]phenoxy]propyl] prop-2-enoate is sourced from PubChem (CID 89187894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).