methyl 3-[4-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]phenyl]hex-4-ynoate

C26H27F2NO7 — CID 169306890

About methyl 3-[4-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]phenyl]hex-4-ynoate

methyl 3-[4-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]phenyl]hex-4-ynoate (PubChem CID 169306890) has the molecular formula C26H27F2NO7 and a molecular weight of 503.50 g/mol. Its IUPAC name is methyl 3-[4-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]phenyl]hex-4-ynoate.

Molecular Properties

• Compound Name: methyl 3-[4-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]phenyl]hex-4-ynoate
• PubChem CID: 169306890
• Molecular Formula: C26H27F2NO7
• Molecular Weight: 503.50 g/mol
• Exact Mass: 503.18
• IUPAC Name: methyl 3-[4-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]phenyl]hex-4-ynoate
• SMILES: CC#CC(CC(=O)OC)c1ccc(OCc2cc(NC(=O)OC(C)(C)C)cc3c2OC(F)(F)O3)cc1
• InChI: InChI=1S/C26H27F2NO7/c1-6-7-17(13-22(30)32-5)16-8-10-20(11-9-16)33-15-18-12-19(29-24(31)36-25(2,3)4)14-21-23(18)35-26(27,28)34-21/h8-12,14,17H,13,15H2,1-5H3,(H,29,31)
• InChIKey: VKLFEALDPDYEHC-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.50
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]phenyl]hex-4-ynoate?

The IUPAC name of methyl 3-[4-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]phenyl]hex-4-ynoate (CID 169306890) is methyl 3-[4-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]phenyl]hex-4-ynoate.

What is the SMILES notation for methyl 3-[4-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]phenyl]hex-4-ynoate?

The canonical SMILES for methyl 3-[4-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]phenyl]hex-4-ynoate is CC#CC(CC(=O)OC)c1ccc(OCc2cc(NC(=O)OC(C)(C)C)cc3c2OC(F)(F)O3)cc1.

What is the InChIKey of methyl 3-[4-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]phenyl]hex-4-ynoate?

The InChIKey is VKLFEALDPDYEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2NO7/c1-6-7-17(13-22(30)32-5)16-8-10-20(11-9-16)33-15-18-12-19(29-24(31)36-25(2,3)4)14-21-23(18)35-26(27,28)34-21/h8-12,14,17H,13,15H2,1-5H3,(H,29,31).

What are the key properties of methyl 3-[4-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]phenyl]hex-4-ynoate?

methyl 3-[4-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]phenyl]hex-4-ynoate has a molecular weight of 503.50 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]phenyl]hex-4-ynoate is sourced from PubChem (CID 169306890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).