3-[4-[(E)-3-[2-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate

C28H30O6S — CID 155241688

About 3-[4-[(E)-3-[2-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate

3-[4-[(E)-3-[2-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate (PubChem CID 155241688) has the molecular formula C28H30O6S and a molecular weight of 494.61 g/mol. Its IUPAC name is 3-[4-[(E)-3-[2-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[4-[(E)-3-[2-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate
• PubChem CID: 155241688
• Molecular Formula: C28H30O6S
• Molecular Weight: 494.61 g/mol
• Exact Mass: 494.18
• IUPAC Name: 3-[4-[(E)-3-[2-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCOc1ccc(SC(=O)/C=C/c2ccc(OC(=O)C(=C)C)cc2CC)cc1
• InChI: InChI=1S/C28H30O6S/c1-6-21-18-24(34-28(31)20(4)5)10-8-22(21)9-15-26(29)35-25-13-11-23(12-14-25)32-16-7-17-33-27(30)19(2)3/h8-15,18H,2,4,6-7,16-17H2,1,3,5H3/b15-9+
• InChIKey: ZFUPSBMMCAWTIA-OQLLNIDSSA-N
• XLogP: 5.95
• TPSA: 78.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.61
LogP ≤ 5	5.95
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(E)-3-[2-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate (CID 155241688) is 3-[4-[(E)-3-[2-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate.

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

The canonical SMILES for 3-[4-[(E)-3-[2-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCOc1ccc(SC(=O)/C=C/c2ccc(OC(=O)C(=C)C)cc2CC)cc1.

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

The InChIKey is ZFUPSBMMCAWTIA-OQLLNIDSSA-N. The full InChI is InChI=1S/C28H30O6S/c1-6-21-18-24(34-28(31)20(4)5)10-8-22(21)9-15-26(29)35-25-13-11-23(12-14-25)32-16-7-17-33-27(30)19(2)3/h8-15,18H,2,4,6-7,16-17H2,1,3,5H3/b15-9+.

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

3-[4-[(E)-3-[2-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate has a molecular weight of 494.61 g/mol, XLogP of 5.95, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E)-3-[2-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 155241688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).