benzyl (Z)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoate

C25H37F2NO7 — CID 10529423

About benzyl (Z)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoate

benzyl (Z)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoate (PubChem CID 10529423) has the molecular formula C25H37F2NO7 and a molecular weight of 501.57 g/mol. Its IUPAC name is benzyl (Z)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoate.

Molecular Properties

• Compound Name: benzyl (Z)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoate
• PubChem CID: 10529423
• Molecular Formula: C25H37F2NO7
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.25
• IUPAC Name: benzyl (Z)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoate
• SMILES: COCCOCO/C(=C\C(C)(C)C)C(F)(F)C(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C25H37F2NO7/c1-23(2,3)15-19(34-17-32-14-13-31-7)25(26,27)20(28-22(30)35-24(4,5)6)21(29)33-16-18-11-9-8-10-12-18/h8-12,15,20H,13-14,16-17H2,1-7H3,(H,28,30)/b19-15-
• InChIKey: SCUVTEHMVFRZPC-CYVLTUHYSA-N
• XLogP: 4.83
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoate?

The IUPAC name of benzyl (Z)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoate (CID 10529423) is benzyl (Z)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoate.

What is the SMILES notation for benzyl (Z)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoate?

The canonical SMILES for benzyl (Z)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoate is COCCOCO/C(=C\C(C)(C)C)C(F)(F)C(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (Z)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoate?

The InChIKey is SCUVTEHMVFRZPC-CYVLTUHYSA-N. The full InChI is InChI=1S/C25H37F2NO7/c1-23(2,3)15-19(34-17-32-14-13-31-7)25(26,27)20(28-22(30)35-24(4,5)6)21(29)33-16-18-11-9-8-10-12-18/h8-12,15,20H,13-14,16-17H2,1-7H3,(H,28,30)/b19-15-.

What are the key properties of benzyl (Z)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoate?

benzyl (Z)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoate has a molecular weight of 501.57 g/mol, XLogP of 4.83, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (Z)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoate is sourced from PubChem (CID 10529423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).