3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate

C28H34O6 — CID 23544685

IUPAC3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOc1ccc(C(C)(C)c2ccc(OCCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C28H34O6/c1-20(2)26(29)33-17-7-16-31-24-12-8-22(9-13-24)28(5,6)23-10-14-25(15-11-23)32-18-19-34-27(30)21(3)4/h8-15H,1,3,7,16-19H2,2,4-6H3
InChIKeyKBRAIIYJMVLXFX-UHFFFAOYSA-N
MW466.57 g/mol
LogP5.40
Rot. Bonds13

About 3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate

3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate (PubChem CID 23544685) has the molecular formula C28H34O6 and a molecular weight of 466.57 g/mol. Its IUPAC name is 3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate
PubChem CID23544685
Molecular FormulaC28H34O6
Molecular Weight466.57 g/mol
Exact Mass466.24
IUPAC Name3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOc1ccc(C(C)(C)c2ccc(OCCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C28H34O6/c1-20(2)26(29)33-17-7-16-31-24-12-8-22(9-13-24)28(5,6)23-10-14-25(15-11-23)32-18-19-34-27(30)21(3)4/h8-15H,1,3,7,16-19H2,2,4-6H3
InChIKeyKBRAIIYJMVLXFX-UHFFFAOYSA-N
XLogP5.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate (CID 23544685) is 3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCOc1ccc(C(C)(C)c2ccc(OCCOC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of 3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate?
The InChIKey is KBRAIIYJMVLXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O6/c1-20(2)26(29)33-17-7-16-31-24-12-8-22(9-13-24)28(5,6)23-10-14-25(15-11-23)32-18-19-34-27(30)21(3)4/h8-15H,1,3,7,16-19H2,2,4-6H3.
What are the key properties of 3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate?
3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate has a molecular weight of 466.57 g/mol, XLogP of 5.40, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 23544685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).