diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate

C41H51NO11 — CID 10439953

About diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate

diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate (PubChem CID 10439953) has the molecular formula C41H51NO11 and a molecular weight of 733.86 g/mol. Its IUPAC name is diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate
• PubChem CID: 10439953
• Molecular Formula: C41H51NO11
• Molecular Weight: 733.86 g/mol
• Exact Mass: 733.35
• IUPAC Name: diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate
• SMILES: CCOC(=O)C(CCCCCOc1ccc2cc(-c3nc4ccc(OCCCCCC(C(=O)OCC)C(=O)OCC)cc4o3)ccc2c1)C(=O)OCC
• InChI: InChI=1S/C41H51NO11/c1-5-47-38(43)33(39(44)48-6-2)15-11-9-13-23-51-31-20-19-28-25-30(18-17-29(28)26-31)37-42-35-22-21-32(27-36(35)53-37)52-24-14-10-12-16-34(40(45)49-7-3)41(46)50-8-4/h17-22,25-27,33-34H,5-16,23-24H2,1-4H3
• InChIKey: GNBFZVKKEJDXTJ-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 149.69 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.86
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate?

The IUPAC name of diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate (CID 10439953) is diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate.

What is the SMILES notation for diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate?

The canonical SMILES for diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate is CCOC(=O)C(CCCCCOc1ccc2cc(-c3nc4ccc(OCCCCCC(C(=O)OCC)C(=O)OCC)cc4o3)ccc2c1)C(=O)OCC.

What is the InChIKey of diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate?

The InChIKey is GNBFZVKKEJDXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51NO11/c1-5-47-38(43)33(39(44)48-6-2)15-11-9-13-23-51-31-20-19-28-25-30(18-17-29(28)26-31)37-42-35-22-21-32(27-36(35)53-37)52-24-14-10-12-16-34(40(45)49-7-3)41(46)50-8-4/h17-22,25-27,33-34H,5-16,23-24H2,1-4H3.

What are the key properties of diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate?

diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate has a molecular weight of 733.86 g/mol, XLogP of 8.01, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate is sourced from PubChem (CID 10439953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).