methyl 2-[(3S)-6-[[(1R)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C23H23F3O5 — CID 67950957

IUPACmethyl 2-[(3S)-6-[[(1R)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c([C@@H](OC)C(F)(F)F)cccc43)ccc21
InChIInChI=1S/C23H23F3O5/c1-28-21(27)10-13-12-30-20-11-14(6-7-15(13)20)31-19-9-8-16-17(19)4-3-5-18(16)22(29-2)23(24,25)26/h3-7,11,13,19,22H,8-10,12H2,1-2H3/t13-,19-,22-/m1/s1
InChIKeyIDQZCCOJFUIIAN-NHLCRCCNSA-N
MW436.43 g/mol
LogP5.04
Rot. Bonds6

About methyl 2-[(3S)-6-[[(1R)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[(1R)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 67950957) has the molecular formula C23H23F3O5 and a molecular weight of 436.43 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[(1R)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID67950957
Molecular FormulaC23H23F3O5
Molecular Weight436.43 g/mol
Exact Mass436.15
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c([C@@H](OC)C(F)(F)F)cccc43)ccc21
InChIInChI=1S/C23H23F3O5/c1-28-21(27)10-13-12-30-20-11-14(6-7-15(13)20)31-19-9-8-16-17(19)4-3-5-18(16)22(29-2)23(24,25)26/h3-7,11,13,19,22H,8-10,12H2,1-2H3/t13-,19-,22-/m1/s1
InChIKeyIDQZCCOJFUIIAN-NHLCRCCNSA-N
XLogP5.04
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3S)-6-[[(1R)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 67950957) is methyl 2-[(3S)-6-[[(1R)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-6-[[(1R)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-6-[[(1R)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c([C@@H](OC)C(F)(F)F)cccc43)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is IDQZCCOJFUIIAN-NHLCRCCNSA-N. The full InChI is InChI=1S/C23H23F3O5/c1-28-21(27)10-13-12-30-20-11-14(6-7-15(13)20)31-19-9-8-16-17(19)4-3-5-18(16)22(29-2)23(24,25)26/h3-7,11,13,19,22H,8-10,12H2,1-2H3/t13-,19-,22-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[(1R)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 436.43 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(1R)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 67950957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).