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

C40H30O10 — CID 90051323

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

[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate (PubChem CID 90051323) has the molecular formula C40H30O10 and a molecular weight of 670.67 g/mol. Its IUPAC name is [4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate.

Molecular Properties

• Compound Name: [4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
• PubChem CID: 90051323
• Molecular Formula: C40H30O10
• Molecular Weight: 670.67 g/mol
• Exact Mass: 670.18
• IUPAC Name: [4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
• SMILES: C=CC(=O)OCOc1ccc(-c2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(-c5ccc(OCOC(=O)C=C)cc5)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C40H30O10/c1-3-37(41)47-25-45-33-17-13-29(14-18-33)27-5-9-31(10-6-27)39(43)49-35-21-23-36(24-22-35)50-40(44)32-11-7-28(8-12-32)30-15-19-34(20-16-30)46-26-48-38(42)4-2/h3-24H,1-2,25-26H2
• InChIKey: XSGOOKOGSGXVGC-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.67
LogP ≤ 5	7.59
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-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate?

The IUPAC name of [4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate (CID 90051323) is [4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate.

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

The canonical SMILES for [4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate is C=CC(=O)OCOc1ccc(-c2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(-c5ccc(OCOC(=O)C=C)cc5)cc4)cc3)cc2)cc1.

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

The InChIKey is XSGOOKOGSGXVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30O10/c1-3-37(41)47-25-45-33-17-13-29(14-18-33)27-5-9-31(10-6-27)39(43)49-35-21-23-36(24-22-35)50-40(44)32-11-7-28(8-12-32)30-15-19-34(20-16-30)46-26-48-38(42)4-2/h3-24H,1-2,25-26H2.

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

[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate has a molecular weight of 670.67 g/mol, XLogP of 7.59, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate is sourced from PubChem (CID 90051323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).