methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(2H-tetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C27H23FN4O5 — CID 86722089

IUPACmethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(2H-tetrazol-5-yl)phenoxy]-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(Oc5ccc(-c6nn[nH]n6)cc5)ccc(F)c43)ccc21
InChIInChI=1S/C27H23FN4O5/c1-34-25(33)12-16-14-35-24-13-18(6-7-19(16)24)37-23-10-8-20-22(11-9-21(28)26(20)23)36-17-4-2-15(3-5-17)27-29-31-32-30-27/h2-7,9,11,13,16,23H,8,10,12,14H2,1H3,(H,29,30,31,32)/t16-,23-/m1/s1
InChIKeyZRBHOTJTKKDHNH-WAIKUNEKSA-N
MW502.50 g/mol
LogP4.90
Rot. Bonds7

About methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(2H-tetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(2H-tetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86722089) has the molecular formula C27H23FN4O5 and a molecular weight of 502.50 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(2H-tetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(2H-tetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID86722089
Molecular FormulaC27H23FN4O5
Molecular Weight502.50 g/mol
Exact Mass502.17
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(2H-tetrazol-5-yl)phenoxy]-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(Oc5ccc(-c6nn[nH]n6)cc5)ccc(F)c43)ccc21
InChIInChI=1S/C27H23FN4O5/c1-34-25(33)12-16-14-35-24-13-18(6-7-19(16)24)37-23-10-8-20-22(11-9-21(28)26(20)23)36-17-4-2-15(3-5-17)27-29-31-32-30-27/h2-7,9,11,13,16,23H,8,10,12,14H2,1H3,(H,29,30,31,32)/t16-,23-/m1/s1
InChIKeyZRBHOTJTKKDHNH-WAIKUNEKSA-N
XLogP4.90
TPSA108.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(2H-tetrazol-5-yl)phenoxy]-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)-7-fluoro-4-[4-(2H-tetrazol-5-yl)phenoxy]-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)-7-fluoro-4-[4-(2H-tetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86722089) is methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(2H-tetrazol-5-yl)phenoxy]-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)-7-fluoro-4-[4-(2H-tetrazol-5-yl)phenoxy]-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)-7-fluoro-4-[4-(2H-tetrazol-5-yl)phenoxy]-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(Oc5ccc(-c6nn[nH]n6)cc5)ccc(F)c43)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(2H-tetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is ZRBHOTJTKKDHNH-WAIKUNEKSA-N. The full InChI is InChI=1S/C27H23FN4O5/c1-34-25(33)12-16-14-35-24-13-18(6-7-19(16)24)37-23-10-8-20-22(11-9-21(28)26(20)23)36-17-4-2-15(3-5-17)27-29-31-32-30-27/h2-7,9,11,13,16,23H,8,10,12,14H2,1H3,(H,29,30,31,32)/t16-,23-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(2H-tetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(2H-tetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 502.50 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(2H-tetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 86722089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).