[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 4-(2-oxobut-3-enoxy)benzoate

C34H26O9 — CID 58309233

About [4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 4-(2-oxobut-3-enoxy)benzoate

[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 4-(2-oxobut-3-enoxy)benzoate (PubChem CID 58309233) has the molecular formula C34H26O9 and a molecular weight of 578.57 g/mol. Its IUPAC name is [4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 4-(2-oxobut-3-enoxy)benzoate.

Molecular Properties

• Compound Name: [4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 4-(2-oxobut-3-enoxy)benzoate
• PubChem CID: 58309233
• Molecular Formula: C34H26O9
• Molecular Weight: 578.57 g/mol
• Exact Mass: 578.16
• IUPAC Name: [4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 4-(2-oxobut-3-enoxy)benzoate
• SMILES: C=CC(=O)COc1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)c4ccc(OCOC(=O)C=C)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C34H26O9/c1-3-27(35)21-39-28-13-9-25(10-14-28)33(37)42-30-17-5-23(6-18-30)24-7-19-31(20-8-24)43-34(38)26-11-15-29(16-12-26)40-22-41-32(36)4-2/h3-20H,1-2,21-22H2
• InChIKey: HCHMPCYSXUTPBK-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.57
LogP ≤ 5	5.99
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 [4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 4-(2-oxobut-3-enoxy)benzoate?

The IUPAC name of [4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 4-(2-oxobut-3-enoxy)benzoate (CID 58309233) is [4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 4-(2-oxobut-3-enoxy)benzoate.

What is the SMILES notation for [4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 4-(2-oxobut-3-enoxy)benzoate?

The canonical SMILES for [4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 4-(2-oxobut-3-enoxy)benzoate is C=CC(=O)COc1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)c4ccc(OCOC(=O)C=C)cc4)cc3)cc2)cc1.

What is the InChIKey of [4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 4-(2-oxobut-3-enoxy)benzoate?

The InChIKey is HCHMPCYSXUTPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26O9/c1-3-27(35)21-39-28-13-9-25(10-14-28)33(37)42-30-17-5-23(6-18-30)24-7-19-31(20-8-24)43-34(38)26-11-15-29(16-12-26)40-22-41-32(36)4-2/h3-20H,1-2,21-22H2.

What are the key properties of [4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 4-(2-oxobut-3-enoxy)benzoate?

[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 4-(2-oxobut-3-enoxy)benzoate has a molecular weight of 578.57 g/mol, XLogP of 5.99, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 4-(2-oxobut-3-enoxy)benzoate is sourced from PubChem (CID 58309233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).