methyl 2-[(3S)-6-[[(1R)-4-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C28H23F5O4 — CID 86674163

IUPACmethyl 2-[(3S)-6-[[(1R)-4-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-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(-c5ccccc5C(F)(F)C(F)(F)F)cccc43)ccc21
InChIInChI=1S/C28H23F5O4/c1-35-26(34)13-16-15-36-25-14-17(9-10-18(16)25)37-24-12-11-20-19(6-4-7-22(20)24)21-5-2-3-8-23(21)27(29,30)28(31,32)33/h2-10,14,16,24H,11-13,15H2,1H3/t16-,24-/m1/s1
InChIKeyBZSWRWKJMVYCGM-VOIUYBSRSA-N
MW518.48 g/mol
LogP7.11
Rot. Bonds6

About methyl 2-[(3S)-6-[[(1R)-4-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[(1R)-4-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86674163) has the molecular formula C28H23F5O4 and a molecular weight of 518.48 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-4-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-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-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID86674163
Molecular FormulaC28H23F5O4
Molecular Weight518.48 g/mol
Exact Mass518.15
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-4-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-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(-c5ccccc5C(F)(F)C(F)(F)F)cccc43)ccc21
InChIInChI=1S/C28H23F5O4/c1-35-26(34)13-16-15-36-25-14-17(9-10-18(16)25)37-24-12-11-20-19(6-4-7-22(20)24)21-5-2-3-8-23(21)27(29,30)28(31,32)33/h2-10,14,16,24H,11-13,15H2,1H3/t16-,24-/m1/s1
InChIKeyBZSWRWKJMVYCGM-VOIUYBSRSA-N
XLogP7.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.48
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze methyl 2-[(3S)-6-[[(1R)-4-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-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-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-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-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86674163) is methyl 2-[(3S)-6-[[(1R)-4-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-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-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-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-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-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(-c5ccccc5C(F)(F)C(F)(F)F)cccc43)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-4-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is BZSWRWKJMVYCGM-VOIUYBSRSA-N. The full InChI is InChI=1S/C28H23F5O4/c1-35-26(34)13-16-15-36-25-14-17(9-10-18(16)25)37-24-12-11-20-19(6-4-7-22(20)24)21-5-2-3-8-23(21)27(29,30)28(31,32)33/h2-10,14,16,24H,11-13,15H2,1H3/t16-,24-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-4-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[(1R)-4-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 518.48 g/mol, XLogP of 7.11, 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-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 86674163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).