methyl 2-[5-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate

C25H27F2NO7 — CID 169306879

About methyl 2-[5-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate

methyl 2-[5-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate (PubChem CID 169306879) has the molecular formula C25H27F2NO7 and a molecular weight of 491.49 g/mol. Its IUPAC name is methyl 2-[5-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
• PubChem CID: 169306879
• Molecular Formula: C25H27F2NO7
• Molecular Weight: 491.49 g/mol
• Exact Mass: 491.18
• IUPAC Name: methyl 2-[5-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
• SMILES: COC(=O)CC1CCc2cc(OCc3cc(NC(=O)OC(C)(C)C)cc4c3OC(F)(F)O4)ccc21
• InChI: InChI=1S/C25H27F2NO7/c1-24(2,3)35-23(30)28-17-9-16(22-20(12-17)33-25(26,27)34-22)13-32-18-7-8-19-14(10-18)5-6-15(19)11-21(29)31-4/h7-10,12,15H,5-6,11,13H2,1-4H3,(H,28,30)
• InChIKey: HPGWFKAHLWZPOV-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.49
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate?

The IUPAC name of methyl 2-[5-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate (CID 169306879) is methyl 2-[5-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate.

What is the SMILES notation for methyl 2-[5-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate?

The canonical SMILES for methyl 2-[5-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate is COC(=O)CC1CCc2cc(OCc3cc(NC(=O)OC(C)(C)C)cc4c3OC(F)(F)O4)ccc21.

What is the InChIKey of methyl 2-[5-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate?

The InChIKey is HPGWFKAHLWZPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2NO7/c1-24(2,3)35-23(30)28-17-9-16(22-20(12-17)33-25(26,27)34-22)13-32-18-7-8-19-14(10-18)5-6-15(19)11-21(29)31-4/h7-10,12,15H,5-6,11,13H2,1-4H3,(H,28,30).

What are the key properties of methyl 2-[5-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate?

methyl 2-[5-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate has a molecular weight of 491.49 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate is sourced from PubChem (CID 169306879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).