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

C31H32FNO6 — CID 90199101

IUPACmethyl 2-[6-[[(1R)-7-fluoro-4-[4-(morpholin-4-ylmethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(O[C@@H]3CCc4c(Oc5ccc(CN6CCOCC6)cc5)ccc(F)c43)ccc21
InChIInChI=1S/C31H32FNO6/c1-35-30(34)16-21-19-37-29-17-23(6-7-24(21)29)39-28-10-8-25-27(11-9-26(32)31(25)28)38-22-4-2-20(3-5-22)18-33-12-14-36-15-13-33/h2-7,9,11,17,21,28H,8,10,12-16,18-19H2,1H3/t21?,28-/m1/s1
InChIKeyCZUVPEDXGOQACV-ZSTWXAJCSA-N
MW533.60 g/mol
LogP5.56
Rot. Bonds8

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

methyl 2-[6-[[(1R)-7-fluoro-4-[4-(morpholin-4-ylmethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 90199101) has the molecular formula C31H32FNO6 and a molecular weight of 533.60 g/mol. Its IUPAC name is methyl 2-[6-[[(1R)-7-fluoro-4-[4-(morpholin-4-ylmethyl)phenoxy]-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-[4-(morpholin-4-ylmethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID90199101
Molecular FormulaC31H32FNO6
Molecular Weight533.60 g/mol
Exact Mass533.22
IUPAC Namemethyl 2-[6-[[(1R)-7-fluoro-4-[4-(morpholin-4-ylmethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(O[C@@H]3CCc4c(Oc5ccc(CN6CCOCC6)cc5)ccc(F)c43)ccc21
InChIInChI=1S/C31H32FNO6/c1-35-30(34)16-21-19-37-29-17-23(6-7-24(21)29)39-28-10-8-25-27(11-9-26(32)31(25)28)38-22-4-2-20(3-5-22)18-33-12-14-36-15-13-33/h2-7,9,11,17,21,28H,8,10,12-16,18-19H2,1H3/t21?,28-/m1/s1
InChIKeyCZUVPEDXGOQACV-ZSTWXAJCSA-N
XLogP5.56
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[6-[[(1R)-7-fluoro-4-[4-(morpholin-4-ylmethyl)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-[6-[[(1R)-7-fluoro-4-[4-(morpholin-4-ylmethyl)phenoxy]-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-[4-(morpholin-4-ylmethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 90199101) is methyl 2-[6-[[(1R)-7-fluoro-4-[4-(morpholin-4-ylmethyl)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-[6-[[(1R)-7-fluoro-4-[4-(morpholin-4-ylmethyl)phenoxy]-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-[4-(morpholin-4-ylmethyl)phenoxy]-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(CN6CCOCC6)cc5)ccc(F)c43)ccc21.
What is the InChIKey of methyl 2-[6-[[(1R)-7-fluoro-4-[4-(morpholin-4-ylmethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is CZUVPEDXGOQACV-ZSTWXAJCSA-N. The full InChI is InChI=1S/C31H32FNO6/c1-35-30(34)16-21-19-37-29-17-23(6-7-24(21)29)39-28-10-8-25-27(11-9-26(32)31(25)28)38-22-4-2-20(3-5-22)18-33-12-14-36-15-13-33/h2-7,9,11,17,21,28H,8,10,12-16,18-19H2,1H3/t21?,28-/m1/s1.
What are the key properties of methyl 2-[6-[[(1R)-7-fluoro-4-[4-(morpholin-4-ylmethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[6-[[(1R)-7-fluoro-4-[4-(morpholin-4-ylmethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 533.60 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[(1R)-7-fluoro-4-[4-(morpholin-4-ylmethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 90199101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).