[3-methyl-4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[4-(prop-2-enoyloxymethyl)phenyl]propanoate

C33H32O9 — CID 59222169

About [3-methyl-4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[4-(prop-2-enoyloxymethyl)phenyl]propanoate

[3-methyl-4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[4-(prop-2-enoyloxymethyl)phenyl]propanoate (PubChem CID 59222169) has the molecular formula C33H32O9 and a molecular weight of 572.61 g/mol. Its IUPAC name is [3-methyl-4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[4-(prop-2-enoyloxymethyl)phenyl]propanoate.

Molecular Properties

• Compound Name: [3-methyl-4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[4-(prop-2-enoyloxymethyl)phenyl]propanoate
• PubChem CID: 59222169
• Molecular Formula: C33H32O9
• Molecular Weight: 572.61 g/mol
• Exact Mass: 572.20
• IUPAC Name: [3-methyl-4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[4-(prop-2-enoyloxymethyl)phenyl]propanoate
• SMILES: C=CC(=O)OCOc1ccc(CCC(=O)Oc2ccc(OC(=O)CCc3ccc(COC(=O)C=C)cc3)cc2C)cc1
• InChI: InChI=1S/C33H32O9/c1-4-30(34)38-21-26-8-6-24(7-9-26)12-18-32(36)41-28-16-17-29(23(3)20-28)42-33(37)19-13-25-10-14-27(15-11-25)39-22-40-31(35)5-2/h4-11,14-17,20H,1-2,12-13,18-19,21-22H2,3H3
• InChIKey: QRYUOXISKBSHOJ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.61
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[4-(prop-2-enoyloxymethyl)phenyl]propanoate?

The IUPAC name of [3-methyl-4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[4-(prop-2-enoyloxymethyl)phenyl]propanoate (CID 59222169) is [3-methyl-4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[4-(prop-2-enoyloxymethyl)phenyl]propanoate.

What is the SMILES notation for [3-methyl-4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[4-(prop-2-enoyloxymethyl)phenyl]propanoate?

The canonical SMILES for [3-methyl-4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[4-(prop-2-enoyloxymethyl)phenyl]propanoate is C=CC(=O)OCOc1ccc(CCC(=O)Oc2ccc(OC(=O)CCc3ccc(COC(=O)C=C)cc3)cc2C)cc1.

What is the InChIKey of [3-methyl-4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[4-(prop-2-enoyloxymethyl)phenyl]propanoate?

The InChIKey is QRYUOXISKBSHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O9/c1-4-30(34)38-21-26-8-6-24(7-9-26)12-18-32(36)41-28-16-17-29(23(3)20-28)42-33(37)19-13-25-10-14-27(15-11-25)39-22-40-31(35)5-2/h4-11,14-17,20H,1-2,12-13,18-19,21-22H2,3H3.

What are the key properties of [3-methyl-4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[4-(prop-2-enoyloxymethyl)phenyl]propanoate?

[3-methyl-4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[4-(prop-2-enoyloxymethyl)phenyl]propanoate has a molecular weight of 572.61 g/mol, XLogP of 5.37, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[4-(prop-2-enoyloxymethyl)phenyl]propanoate is sourced from PubChem (CID 59222169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).