methyl 3-ethoxy-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]methyl]benzoate

C30H42N2O8 — CID 67640429

About methyl 3-ethoxy-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]methyl]benzoate

methyl 3-ethoxy-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]methyl]benzoate (PubChem CID 67640429) has the molecular formula C30H42N2O8 and a molecular weight of 558.67 g/mol. Its IUPAC name is methyl 3-ethoxy-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-ethoxy-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]methyl]benzoate
• PubChem CID: 67640429
• Molecular Formula: C30H42N2O8
• Molecular Weight: 558.67 g/mol
• Exact Mass: 558.29
• IUPAC Name: methyl 3-ethoxy-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]methyl]benzoate
• SMILES: CCOc1cc(C(=O)OC)ccc1CN(C(=O)OC(C)(C)C)c1ccccc1OCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H42N2O8/c1-9-37-25-19-21(26(33)36-8)15-16-22(25)20-32(28(35)40-30(5,6)7)23-13-10-11-14-24(23)38-18-12-17-31-27(34)39-29(2,3)4/h10-11,13-16,19H,9,12,17-18,20H2,1-8H3,(H,31,34)
• InChIKey: SXHSXXRGBPPMLV-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.67
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethoxy-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]methyl]benzoate?

The IUPAC name of methyl 3-ethoxy-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]methyl]benzoate (CID 67640429) is methyl 3-ethoxy-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]methyl]benzoate.

What is the SMILES notation for methyl 3-ethoxy-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]methyl]benzoate?

The canonical SMILES for methyl 3-ethoxy-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]methyl]benzoate is CCOc1cc(C(=O)OC)ccc1CN(C(=O)OC(C)(C)C)c1ccccc1OCCCNC(=O)OC(C)(C)C.

What is the InChIKey of methyl 3-ethoxy-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]methyl]benzoate?

The InChIKey is SXHSXXRGBPPMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O8/c1-9-37-25-19-21(26(33)36-8)15-16-22(25)20-32(28(35)40-30(5,6)7)23-13-10-11-14-24(23)38-18-12-17-31-27(34)39-29(2,3)4/h10-11,13-16,19H,9,12,17-18,20H2,1-8H3,(H,31,34).

What are the key properties of methyl 3-ethoxy-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]methyl]benzoate?

methyl 3-ethoxy-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]methyl]benzoate has a molecular weight of 558.67 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-ethoxy-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]methyl]benzoate is sourced from PubChem (CID 67640429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).