3-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate

C26H30O6S — CID 59739169

About 3-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate

3-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate (PubChem CID 59739169) has the molecular formula C26H30O6S and a molecular weight of 470.59 g/mol. Its IUPAC name is 3-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate
• PubChem CID: 59739169
• Molecular Formula: C26H30O6S
• Molecular Weight: 470.59 g/mol
• Exact Mass: 470.18
• IUPAC Name: 3-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCOc1ccc(Sc2ccc(OCCCOC(=O)C(=C)C)cc2)cc1
• InChI: InChI=1S/C26H30O6S/c1-19(2)25(27)31-17-5-15-29-21-7-11-23(12-8-21)33-24-13-9-22(10-14-24)30-16-6-18-32-26(28)20(3)4/h7-14H,1,3,5-6,15-18H2,2,4H3
• InChIKey: ISLDBVVVRPLJMV-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 71.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.59
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate (CID 59739169) is 3-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCOc1ccc(Sc2ccc(OCCCOC(=O)C(=C)C)cc2)cc1.

What is the InChIKey of 3-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate?

The InChIKey is ISLDBVVVRPLJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O6S/c1-19(2)25(27)31-17-5-15-29-21-7-11-23(12-8-21)33-24-13-9-22(10-14-24)30-16-6-18-32-26(28)20(3)4/h7-14H,1,3,5-6,15-18H2,2,4H3.

What are the key properties of 3-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate?

3-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate has a molecular weight of 470.59 g/mol, XLogP of 5.61, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 59739169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).