methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-quinolin-8-yloxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C29H24FNO5 — CID 86720129

IUPACmethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-quinolin-8-yloxy-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(Oc5cccc6cccnc56)ccc(F)c43)ccc21
InChIInChI=1S/C29H24FNO5/c1-33-27(32)14-18-16-34-26-15-19(7-8-20(18)26)35-24-11-9-21-23(12-10-22(30)28(21)24)36-25-6-2-4-17-5-3-13-31-29(17)25/h2-8,10,12-13,15,18,24H,9,11,14,16H2,1H3/t18-,24-/m1/s1
InChIKeyZUFFKNDIRJKSAQ-HOYKHHGWSA-N
MW485.51 g/mol
LogP6.27
Rot. Bonds6

About methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-quinolin-8-yloxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-quinolin-8-yloxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86720129) has the molecular formula C29H24FNO5 and a molecular weight of 485.51 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-quinolin-8-yloxy-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-quinolin-8-yloxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID86720129
Molecular FormulaC29H24FNO5
Molecular Weight485.51 g/mol
Exact Mass485.16
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-quinolin-8-yloxy-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(Oc5cccc6cccnc56)ccc(F)c43)ccc21
InChIInChI=1S/C29H24FNO5/c1-33-27(32)14-18-16-34-26-15-19(7-8-20(18)26)35-24-11-9-21-23(12-10-22(30)28(21)24)36-25-6-2-4-17-5-3-13-31-29(17)25/h2-8,10,12-13,15,18,24H,9,11,14,16H2,1H3/t18-,24-/m1/s1
InChIKeyZUFFKNDIRJKSAQ-HOYKHHGWSA-N
XLogP6.27
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-quinolin-8-yloxy-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-quinolin-8-yloxy-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-quinolin-8-yloxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86720129) is methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-quinolin-8-yloxy-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-quinolin-8-yloxy-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-quinolin-8-yloxy-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(Oc5cccc6cccnc56)ccc(F)c43)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-quinolin-8-yloxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is ZUFFKNDIRJKSAQ-HOYKHHGWSA-N. The full InChI is InChI=1S/C29H24FNO5/c1-33-27(32)14-18-16-34-26-15-19(7-8-20(18)26)35-24-11-9-21-23(12-10-22(30)28(21)24)36-25-6-2-4-17-5-3-13-31-29(17)25/h2-8,10,12-13,15,18,24H,9,11,14,16H2,1H3/t18-,24-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-quinolin-8-yloxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-quinolin-8-yloxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 485.51 g/mol, XLogP of 6.27, 6 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-quinolin-8-yloxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 86720129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).