methyl 2-[(3S)-6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C19H16F2O6 — CID 169306921

About methyl 2-[(3S)-6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 169306921) has the molecular formula C19H16F2O6 and a molecular weight of 378.33 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3S)-6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 169306921
• Molecular Formula: C19H16F2O6
• Molecular Weight: 378.33 g/mol
• Exact Mass: 378.09
• IUPAC Name: methyl 2-[(3S)-6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)C[C@@H]1COc2cc(OCc3cccc4c3OC(F)(F)O4)ccc21
• InChI: InChI=1S/C19H16F2O6/c1-23-17(22)7-12-10-25-16-8-13(5-6-14(12)16)24-9-11-3-2-4-15-18(11)27-19(20,21)26-15/h2-6,8,12H,7,9-10H2,1H3/t12-/m1/s1
• InChIKey: QUBAVHHYLIJYJF-GFCCVEGCSA-N
• XLogP: 3.63
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.33
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of methyl 2-[(3S)-6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 169306921) is methyl 2-[(3S)-6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for methyl 2-[(3S)-6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for methyl 2-[(3S)-6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(OCc3cccc4c3OC(F)(F)O4)ccc21.

What is the InChIKey of methyl 2-[(3S)-6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is QUBAVHHYLIJYJF-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H16F2O6/c1-23-17(22)7-12-10-25-16-8-13(5-6-14(12)16)24-9-11-3-2-4-15-18(11)27-19(20,21)26-15/h2-6,8,12H,7,9-10H2,1H3/t12-/m1/s1.

What are the key properties of methyl 2-[(3S)-6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

methyl 2-[(3S)-6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 378.33 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S)-6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 169306921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).