2-[[4-[2-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]propan-2-yl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid

C41H34O11 — CID 20733076

About 2-[[4-[2-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]propan-2-yl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid

2-[[4-[2-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]propan-2-yl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid (PubChem CID 20733076) has the molecular formula C41H34O11 and a molecular weight of 702.71 g/mol. Its IUPAC name is 2-[[4-[2-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]propan-2-yl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]propan-2-yl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid
• PubChem CID: 20733076
• Molecular Formula: C41H34O11
• Molecular Weight: 702.71 g/mol
• Exact Mass: 702.21
• IUPAC Name: 2-[[4-[2-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]propan-2-yl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid
• SMILES: C#COc1ccc(C(=O)Oc2ccc(C(C)(C)c3ccc(OOCc4ccc(OCCOc5ccccc5)cc4C(=O)O)cc3)cc2)c(C(=O)O)c1
• InChI: InChI=1S/C41H34O11/c1-4-47-33-20-21-35(37(25-33)39(44)45)40(46)51-31-16-11-28(12-17-31)41(2,3)29-13-18-32(19-14-29)52-50-26-27-10-15-34(24-36(27)38(42)43)49-23-22-48-30-8-6-5-7-9-30/h1,5-21,24-25H,22-23,26H2,2-3H3,(H,42,43)(H,44,45)
• InChIKey: KEKKQBUFXFPWPH-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 147.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.71
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]propan-2-yl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid?

The IUPAC name of 2-[[4-[2-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]propan-2-yl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid (CID 20733076) is 2-[[4-[2-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]propan-2-yl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid.

What is the SMILES notation for 2-[[4-[2-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]propan-2-yl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid?

The canonical SMILES for 2-[[4-[2-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]propan-2-yl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid is C#COc1ccc(C(=O)Oc2ccc(C(C)(C)c3ccc(OOCc4ccc(OCCOc5ccccc5)cc4C(=O)O)cc3)cc2)c(C(=O)O)c1.

What is the InChIKey of 2-[[4-[2-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]propan-2-yl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid?

The InChIKey is KEKKQBUFXFPWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34O11/c1-4-47-33-20-21-35(37(25-33)39(44)45)40(46)51-31-16-11-28(12-17-31)41(2,3)29-13-18-32(19-14-29)52-50-26-27-10-15-34(24-36(27)38(42)43)49-23-22-48-30-8-6-5-7-9-30/h1,5-21,24-25H,22-23,26H2,2-3H3,(H,42,43)(H,44,45).

What are the key properties of 2-[[4-[2-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]propan-2-yl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid?

2-[[4-[2-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]propan-2-yl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid has a molecular weight of 702.71 g/mol, XLogP of 7.57, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]propan-2-yl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid is sourced from PubChem (CID 20733076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).