2-[4-[4-[2-[4-[4-[[2-(hydroperoxymethyl)-4-phenylphenyl]methylperoxy]phenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]carbonyl-5-phenylbenzoic acid

C55H44O10 — CID 59935848

About 2-[4-[4-[2-[4-[4-[[2-(hydroperoxymethyl)-4-phenylphenyl]methylperoxy]phenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]carbonyl-5-phenylbenzoic acid

2-[4-[4-[2-[4-[4-[[2-(hydroperoxymethyl)-4-phenylphenyl]methylperoxy]phenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]carbonyl-5-phenylbenzoic acid (PubChem CID 59935848) has the molecular formula C55H44O10 and a molecular weight of 864.95 g/mol. Its IUPAC name is 2-[4-[4-[2-[4-[4-[[2-(hydroperoxymethyl)-4-phenylphenyl]methylperoxy]phenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]carbonyl-5-phenylbenzoic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[2-[4-[4-[[2-(hydroperoxymethyl)-4-phenylphenyl]methylperoxy]phenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]carbonyl-5-phenylbenzoic acid
• PubChem CID: 59935848
• Molecular Formula: C55H44O10
• Molecular Weight: 864.95 g/mol
• Exact Mass: 864.29
• IUPAC Name: 2-[4-[4-[2-[4-[4-[[2-(hydroperoxymethyl)-4-phenylphenyl]methylperoxy]phenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]carbonyl-5-phenylbenzoic acid
• SMILES: CC(C)(c1ccc(Oc2ccc(OOCc3ccc(-c4ccccc4)cc3COO)cc2)cc1)c1ccc(Oc2ccc(OC(=O)c3ccc(-c4ccccc4)cc3C(=O)O)cc2)cc1
• InChI: InChI=1S/C55H44O10/c1-55(2,43-16-20-45(21-17-43)62-47-24-26-49(27-25-47)64-54(58)51-32-15-40(34-52(51)53(56)57)38-11-7-4-8-12-38)44-18-22-46(23-19-44)63-48-28-30-50(31-29-48)65-61-36-41-14-13-39(33-42(41)35-60-59)37-9-5-3-6-10-37/h3-34,59H,35-36H2,1-2H3,(H,56,57)
• InChIKey: TZTQEVYTTVIBOK-UHFFFAOYSA-N
• XLogP: 13.35
• TPSA: 129.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.95
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[4-[4-[[2-(hydroperoxymethyl)-4-phenylphenyl]methylperoxy]phenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]carbonyl-5-phenylbenzoic acid?

The IUPAC name of 2-[4-[4-[2-[4-[4-[[2-(hydroperoxymethyl)-4-phenylphenyl]methylperoxy]phenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]carbonyl-5-phenylbenzoic acid (CID 59935848) is 2-[4-[4-[2-[4-[4-[[2-(hydroperoxymethyl)-4-phenylphenyl]methylperoxy]phenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]carbonyl-5-phenylbenzoic acid.

What is the SMILES notation for 2-[4-[4-[2-[4-[4-[[2-(hydroperoxymethyl)-4-phenylphenyl]methylperoxy]phenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]carbonyl-5-phenylbenzoic acid?

The canonical SMILES for 2-[4-[4-[2-[4-[4-[[2-(hydroperoxymethyl)-4-phenylphenyl]methylperoxy]phenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]carbonyl-5-phenylbenzoic acid is CC(C)(c1ccc(Oc2ccc(OOCc3ccc(-c4ccccc4)cc3COO)cc2)cc1)c1ccc(Oc2ccc(OC(=O)c3ccc(-c4ccccc4)cc3C(=O)O)cc2)cc1.

What is the InChIKey of 2-[4-[4-[2-[4-[4-[[2-(hydroperoxymethyl)-4-phenylphenyl]methylperoxy]phenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]carbonyl-5-phenylbenzoic acid?

The InChIKey is TZTQEVYTTVIBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44O10/c1-55(2,43-16-20-45(21-17-43)62-47-24-26-49(27-25-47)64-54(58)51-32-15-40(34-52(51)53(56)57)38-11-7-4-8-12-38)44-18-22-46(23-19-44)63-48-28-30-50(31-29-48)65-61-36-41-14-13-39(33-42(41)35-60-59)37-9-5-3-6-10-37/h3-34,59H,35-36H2,1-2H3,(H,56,57).

What are the key properties of 2-[4-[4-[2-[4-[4-[[2-(hydroperoxymethyl)-4-phenylphenyl]methylperoxy]phenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]carbonyl-5-phenylbenzoic acid?

2-[4-[4-[2-[4-[4-[[2-(hydroperoxymethyl)-4-phenylphenyl]methylperoxy]phenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]carbonyl-5-phenylbenzoic acid has a molecular weight of 864.95 g/mol, XLogP of 13.35, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-[4-[4-[[2-(hydroperoxymethyl)-4-phenylphenyl]methylperoxy]phenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]carbonyl-5-phenylbenzoic acid is sourced from PubChem (CID 59935848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).