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

C26H21F4NO5 — CID 90174611

IUPACmethyl 2-[6-[[(1R)-7-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(O[C@@H]3CCc4c(Oc5ccc(C(F)(F)F)cn5)ccc(F)c43)ccc21
InChIInChI=1S/C26H21F4NO5/c1-33-24(32)10-14-13-34-22-11-16(3-4-17(14)22)35-21-7-5-18-20(8-6-19(27)25(18)21)36-23-9-2-15(12-31-23)26(28,29)30/h2-4,6,8-9,11-12,14,21H,5,7,10,13H2,1H3/t14?,21-/m1/s1
InChIKeyVAMQKIZZGZINSG-OKKPIIHCSA-N
MW503.45 g/mol
LogP6.14
Rot. Bonds6

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

methyl 2-[6-[[(1R)-7-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 90174611) has the molecular formula C26H21F4NO5 and a molecular weight of 503.45 g/mol. Its IUPAC name is methyl 2-[6-[[(1R)-7-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[(1R)-7-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID90174611
Molecular FormulaC26H21F4NO5
Molecular Weight503.45 g/mol
Exact Mass503.14
IUPAC Namemethyl 2-[6-[[(1R)-7-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(O[C@@H]3CCc4c(Oc5ccc(C(F)(F)F)cn5)ccc(F)c43)ccc21
InChIInChI=1S/C26H21F4NO5/c1-33-24(32)10-14-13-34-22-11-16(3-4-17(14)22)35-21-7-5-18-20(8-6-19(27)25(18)21)36-23-9-2-15(12-31-23)26(28,29)30/h2-4,6,8-9,11-12,14,21H,5,7,10,13H2,1H3/t14?,21-/m1/s1
InChIKeyVAMQKIZZGZINSG-OKKPIIHCSA-N
XLogP6.14
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.45
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[6-[[(1R)-7-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-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-[6-[[(1R)-7-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[6-[[(1R)-7-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 90174611) is methyl 2-[6-[[(1R)-7-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-[[(1R)-7-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[[(1R)-7-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(O[C@@H]3CCc4c(Oc5ccc(C(F)(F)F)cn5)ccc(F)c43)ccc21.
What is the InChIKey of methyl 2-[6-[[(1R)-7-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is VAMQKIZZGZINSG-OKKPIIHCSA-N. The full InChI is InChI=1S/C26H21F4NO5/c1-33-24(32)10-14-13-34-22-11-16(3-4-17(14)22)35-21-7-5-18-20(8-6-19(27)25(18)21)36-23-9-2-15(12-31-23)26(28,29)30/h2-4,6,8-9,11-12,14,21H,5,7,10,13H2,1H3/t14?,21-/m1/s1.
What are the key properties of methyl 2-[6-[[(1R)-7-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[6-[[(1R)-7-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 503.45 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[(1R)-7-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 90174611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).