[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxy-3-propan-2-ylphenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate

C33H32O10 — CID 59360251

About [4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxy-3-propan-2-ylphenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate

[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxy-3-propan-2-ylphenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate (PubChem CID 59360251) has the molecular formula C33H32O10 and a molecular weight of 588.61 g/mol. Its IUPAC name is [4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxy-3-propan-2-ylphenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate.

Molecular Properties

• Compound Name: [4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxy-3-propan-2-ylphenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
• PubChem CID: 59360251
• Molecular Formula: C33H32O10
• Molecular Weight: 588.61 g/mol
• Exact Mass: 588.20
• IUPAC Name: [4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxy-3-propan-2-ylphenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
• SMILES: C=C(C)C(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCOC(=O)C(=C)C)cc3)c(C(C)C)c2)cc1
• InChI: InChI=1S/C33H32O10/c1-20(2)28-17-27(42-32(36)23-7-11-25(12-8-23)38-18-40-30(34)21(3)4)15-16-29(28)43-33(37)24-9-13-26(14-10-24)39-19-41-31(35)22(5)6/h7-17,20H,3,5,18-19H2,1-2,4,6H3
• InChIKey: PZHNVWZOHZBIAD-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.61
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 [4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxy-3-propan-2-ylphenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate?

The IUPAC name of [4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxy-3-propan-2-ylphenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate (CID 59360251) is [4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxy-3-propan-2-ylphenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate.

What is the SMILES notation for [4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxy-3-propan-2-ylphenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate?

The canonical SMILES for [4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxy-3-propan-2-ylphenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate is C=C(C)C(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCOC(=O)C(=C)C)cc3)c(C(C)C)c2)cc1.

What is the InChIKey of [4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxy-3-propan-2-ylphenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate?

The InChIKey is PZHNVWZOHZBIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O10/c1-20(2)28-17-27(42-32(36)23-7-11-25(12-8-23)38-18-40-30(34)21(3)4)15-16-29(28)43-33(37)24-9-13-26(14-10-24)39-19-41-31(35)22(5)6/h7-17,20H,3,5,18-19H2,1-2,4,6H3.

What are the key properties of [4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxy-3-propan-2-ylphenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate?

[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxy-3-propan-2-ylphenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate has a molecular weight of 588.61 g/mol, XLogP of 6.16, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxy-3-propan-2-ylphenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 59360251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).