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

C31H31FO6 — CID 86722111

IUPACmethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(oxan-4-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(C6CCOCC6)cc5)ccc(F)c43)ccc21
InChIInChI=1S/C31H31FO6/c1-34-30(33)16-21-18-36-29-17-23(6-7-24(21)29)38-28-10-8-25-27(11-9-26(32)31(25)28)37-22-4-2-19(3-5-22)20-12-14-35-15-13-20/h2-7,9,11,17,20-21,28H,8,10,12-16,18H2,1H3/t21-,28-/m1/s1
InChIKeyBUNZWBSUXCPTEC-LYZGTLIUSA-N
MW518.58 g/mol
LogP6.62
Rot. Bonds7

About methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(oxan-4-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-(oxan-4-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86722111) has the molecular formula C31H31FO6 and a molecular weight of 518.58 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(oxan-4-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-(oxan-4-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID86722111
Molecular FormulaC31H31FO6
Molecular Weight518.58 g/mol
Exact Mass518.21
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(oxan-4-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(C6CCOCC6)cc5)ccc(F)c43)ccc21
InChIInChI=1S/C31H31FO6/c1-34-30(33)16-21-18-36-29-17-23(6-7-24(21)29)38-28-10-8-25-27(11-9-26(32)31(25)28)37-22-4-2-19(3-5-22)20-12-14-35-15-13-20/h2-7,9,11,17,20-21,28H,8,10,12-16,18H2,1H3/t21-,28-/m1/s1
InChIKeyBUNZWBSUXCPTEC-LYZGTLIUSA-N
XLogP6.62
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(oxan-4-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-(oxan-4-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-(oxan-4-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86722111) is methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(oxan-4-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-(oxan-4-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-(oxan-4-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(C6CCOCC6)cc5)ccc(F)c43)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(oxan-4-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is BUNZWBSUXCPTEC-LYZGTLIUSA-N. The full InChI is InChI=1S/C31H31FO6/c1-34-30(33)16-21-18-36-29-17-23(6-7-24(21)29)38-28-10-8-25-27(11-9-26(32)31(25)28)37-22-4-2-19(3-5-22)20-12-14-35-15-13-20/h2-7,9,11,17,20-21,28H,8,10,12-16,18H2,1H3/t21-,28-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(oxan-4-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-(oxan-4-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 518.58 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(oxan-4-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 86722111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).