[3-[4-[4-[3-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenyl]phenoxy]-1-(3-phenylphenoxy)propyl] 2-methylprop-2-enoate

C50H46O8 — CID 141224407

About [3-[4-[4-[3-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenyl]phenoxy]-1-(3-phenylphenoxy)propyl] 2-methylprop-2-enoate

[3-[4-[4-[3-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenyl]phenoxy]-1-(3-phenylphenoxy)propyl] 2-methylprop-2-enoate (PubChem CID 141224407) has the molecular formula C50H46O8 and a molecular weight of 774.91 g/mol. Its IUPAC name is [3-[4-[4-[3-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenyl]phenoxy]-1-(3-phenylphenoxy)propyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3-[4-[4-[3-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenyl]phenoxy]-1-(3-phenylphenoxy)propyl] 2-methylprop-2-enoate
• PubChem CID: 141224407
• Molecular Formula: C50H46O8
• Molecular Weight: 774.91 g/mol
• Exact Mass: 774.32
• IUPAC Name: [3-[4-[4-[3-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenyl]phenoxy]-1-(3-phenylphenoxy)propyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC(CCOc1ccc(-c2ccc(OCCC(OC(=O)C(=C)C)Oc3cccc(-c4ccccc4)c3)cc2)cc1)Oc1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C50H46O8/c1-35(2)49(51)57-47(55-45-19-11-17-41(33-45)37-13-7-5-8-14-37)29-31-53-43-25-21-39(22-26-43)40-23-27-44(28-24-40)54-32-30-48(58-50(52)36(3)4)56-46-20-12-18-42(34-46)38-15-9-6-10-16-38/h5-28,33-34,47-48H,1,3,29-32H2,2,4H3
• InChIKey: LOMQEXVHFYOPRY-UHFFFAOYSA-N
• XLogP: 11.27
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.91
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-[3-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenyl]phenoxy]-1-(3-phenylphenoxy)propyl] 2-methylprop-2-enoate?

The IUPAC name of [3-[4-[4-[3-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenyl]phenoxy]-1-(3-phenylphenoxy)propyl] 2-methylprop-2-enoate (CID 141224407) is [3-[4-[4-[3-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenyl]phenoxy]-1-(3-phenylphenoxy)propyl] 2-methylprop-2-enoate.

What is the SMILES notation for [3-[4-[4-[3-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenyl]phenoxy]-1-(3-phenylphenoxy)propyl] 2-methylprop-2-enoate?

The canonical SMILES for [3-[4-[4-[3-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenyl]phenoxy]-1-(3-phenylphenoxy)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCOc1ccc(-c2ccc(OCCC(OC(=O)C(=C)C)Oc3cccc(-c4ccccc4)c3)cc2)cc1)Oc1cccc(-c2ccccc2)c1.

What is the InChIKey of [3-[4-[4-[3-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenyl]phenoxy]-1-(3-phenylphenoxy)propyl] 2-methylprop-2-enoate?

The InChIKey is LOMQEXVHFYOPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46O8/c1-35(2)49(51)57-47(55-45-19-11-17-41(33-45)37-13-7-5-8-14-37)29-31-53-43-25-21-39(22-26-43)40-23-27-44(28-24-40)54-32-30-48(58-50(52)36(3)4)56-46-20-12-18-42(34-46)38-15-9-6-10-16-38/h5-28,33-34,47-48H,1,3,29-32H2,2,4H3.

What are the key properties of [3-[4-[4-[3-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenyl]phenoxy]-1-(3-phenylphenoxy)propyl] 2-methylprop-2-enoate?

[3-[4-[4-[3-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenyl]phenoxy]-1-(3-phenylphenoxy)propyl] 2-methylprop-2-enoate has a molecular weight of 774.91 g/mol, XLogP of 11.27, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[4-[3-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenyl]phenoxy]-1-(3-phenylphenoxy)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 141224407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).