methyl 2-[3-[3-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-2-ethyl-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoate

C40H46N2O8 — CID 72652469

About methyl 2-[3-[3-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-2-ethyl-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoate

methyl 2-[3-[3-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-2-ethyl-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoate (PubChem CID 72652469) has the molecular formula C40H46N2O8 and a molecular weight of 682.81 g/mol. Its IUPAC name is methyl 2-[3-[3-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-2-ethyl-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoate.

Molecular Properties

• Compound Name: methyl 2-[3-[3-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-2-ethyl-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoate
• PubChem CID: 72652469
• Molecular Formula: C40H46N2O8
• Molecular Weight: 682.81 g/mol
• Exact Mass: 682.33
• IUPAC Name: methyl 2-[3-[3-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-2-ethyl-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoate
• SMILES: CCCc1c(OCCCOc2cc(OCc3ccccc3)c(C(C)=NNC(=O)OCC)cc2CC)cccc1Oc1ccccc1C(=O)OC
• InChI: InChI=1S/C40H46N2O8/c1-6-16-31-34(21-14-22-35(31)50-36-20-13-12-19-32(36)39(43)45-5)47-23-15-24-48-37-26-38(49-27-29-17-10-9-11-18-29)33(25-30(37)7-2)28(4)41-42-40(44)46-8-3/h9-14,17-22,25-26H,6-8,15-16,23-24,27H2,1-5H3,(H,42,44)
• InChIKey: QECUPRURDZXQMW-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 113.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.81
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-2-ethyl-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoate?

The IUPAC name of methyl 2-[3-[3-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-2-ethyl-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoate (CID 72652469) is methyl 2-[3-[3-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-2-ethyl-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoate.

What is the SMILES notation for methyl 2-[3-[3-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-2-ethyl-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoate?

The canonical SMILES for methyl 2-[3-[3-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-2-ethyl-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoate is CCCc1c(OCCCOc2cc(OCc3ccccc3)c(C(C)=NNC(=O)OCC)cc2CC)cccc1Oc1ccccc1C(=O)OC.

What is the InChIKey of methyl 2-[3-[3-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-2-ethyl-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoate?

The InChIKey is QECUPRURDZXQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N2O8/c1-6-16-31-34(21-14-22-35(31)50-36-20-13-12-19-32(36)39(43)45-5)47-23-15-24-48-37-26-38(49-27-29-17-10-9-11-18-29)33(25-30(37)7-2)28(4)41-42-40(44)46-8-3/h9-14,17-22,25-26H,6-8,15-16,23-24,27H2,1-5H3,(H,42,44).

What are the key properties of methyl 2-[3-[3-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-2-ethyl-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoate?

methyl 2-[3-[3-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-2-ethyl-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoate has a molecular weight of 682.81 g/mol, XLogP of 8.68, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[3-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-2-ethyl-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoate is sourced from PubChem (CID 72652469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).