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

C27H23F3O4 — CID 86700790

IUPACmethyl 2-[(3S)-6-[[(1R)-4-[(3,5-difluorophenyl)methyl]-7-fluoro-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(Cc5cc(F)cc(F)c5)ccc(F)c43)ccc21
InChIInChI=1S/C27H23F3O4/c1-32-26(31)11-17-14-33-25-13-20(3-4-21(17)25)34-24-7-5-22-16(2-6-23(30)27(22)24)8-15-9-18(28)12-19(29)10-15/h2-4,6,9-10,12-13,17,24H,5,7-8,11,14H2,1H3/t17-,24-/m1/s1
InChIKeyCKYWTUFLOAZDET-MZNJEOGPSA-N
MW468.47 g/mol
LogP5.80
Rot. Bonds6

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

methyl 2-[(3S)-6-[[(1R)-4-[(3,5-difluorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86700790) has the molecular formula C27H23F3O4 and a molecular weight of 468.47 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-4-[(3,5-difluorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[(1R)-4-[(3,5-difluorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID86700790
Molecular FormulaC27H23F3O4
Molecular Weight468.47 g/mol
Exact Mass468.15
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-4-[(3,5-difluorophenyl)methyl]-7-fluoro-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(Cc5cc(F)cc(F)c5)ccc(F)c43)ccc21
InChIInChI=1S/C27H23F3O4/c1-32-26(31)11-17-14-33-25-13-20(3-4-21(17)25)34-24-7-5-22-16(2-6-23(30)27(22)24)8-15-9-18(28)12-19(29)10-15/h2-4,6,9-10,12-13,17,24H,5,7-8,11,14H2,1H3/t17-,24-/m1/s1
InChIKeyCKYWTUFLOAZDET-MZNJEOGPSA-N
XLogP5.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.47
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(3S)-6-[[(1R)-4-[(3,5-difluorophenyl)methyl]-7-fluoro-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)-4-[(3,5-difluorophenyl)methyl]-7-fluoro-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)-4-[(3,5-difluorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86700790) is methyl 2-[(3S)-6-[[(1R)-4-[(3,5-difluorophenyl)methyl]-7-fluoro-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)-4-[(3,5-difluorophenyl)methyl]-7-fluoro-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)-4-[(3,5-difluorophenyl)methyl]-7-fluoro-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(Cc5cc(F)cc(F)c5)ccc(F)c43)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-4-[(3,5-difluorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is CKYWTUFLOAZDET-MZNJEOGPSA-N. The full InChI is InChI=1S/C27H23F3O4/c1-32-26(31)11-17-14-33-25-13-20(3-4-21(17)25)34-24-7-5-22-16(2-6-23(30)27(22)24)8-15-9-18(28)12-19(29)10-15/h2-4,6,9-10,12-13,17,24H,5,7-8,11,14H2,1H3/t17-,24-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-4-[(3,5-difluorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[(1R)-4-[(3,5-difluorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 468.47 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(1R)-4-[(3,5-difluorophenyl)methyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 86700790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).