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

C33H28F10O5 — CID 157183828

IUPACmethyl 2-[(3S)-6-[[(1R)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-ol
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c3cccc4C(F)(F)C(F)(F)F)ccc21.O[C@H]1CCc2c1cccc2C(F)(F)C(F)(F)F
InChIInChI=1S/C22H19F5O4.C11H9F5O/c1-29-20(28)9-12-11-30-19-10-13(5-6-14(12)19)31-18-8-7-15-16(18)3-2-4-17(15)21(23,24)22(25,26)27;12-10(13,11(14,15)16)8-3-1-2-7-6(8)4-5-9(7)17/h2-6,10,12,18H,7-9,11H2,1H3;1-3,9,17H,4-5H2/t12-,18-;9-/m10/s1
InChIKeyAOWKSIZHBPJPSO-QLMBXOFVSA-N
MW694.56 g/mol
LogP8.77
Rot. Bonds6

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

methyl 2-[(3S)-6-[[(1R)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-ol (PubChem CID 157183828) has the molecular formula C33H28F10O5 and a molecular weight of 694.56 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[(1R)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-ol
PubChem CID157183828
Molecular FormulaC33H28F10O5
Molecular Weight694.56 g/mol
Exact Mass694.18
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-ol
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c3cccc4C(F)(F)C(F)(F)F)ccc21.O[C@H]1CCc2c1cccc2C(F)(F)C(F)(F)F
InChIInChI=1S/C22H19F5O4.C11H9F5O/c1-29-20(28)9-12-11-30-19-10-13(5-6-14(12)19)31-18-8-7-15-16(18)3-2-4-17(15)21(23,24)22(25,26)27;12-10(13,11(14,15)16)8-3-1-2-7-6(8)4-5-9(7)17/h2-6,10,12,18H,7-9,11H2,1H3;1-3,9,17H,4-5H2/t12-,18-;9-/m10/s1
InChIKeyAOWKSIZHBPJPSO-QLMBXOFVSA-N
XLogP8.77
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.56
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(3S)-6-[[(1R)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-ol with MolForge

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Related Compounds

methyl 2-[(3S)-6-[[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 129391607
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
methyl 2-[(3S)-6-[[4-(2-cyanopropan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 67813617
methyl 2-[6-[[4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 77359769
2-[6-[[4-(1,1-difluoro-2-methoxy-2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 77436824
methyl 2-[6-[[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 67812846
methyl 2-[(3S)-6-[[(1R)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 67950957
(1S)-4-chloro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol;4-chloro-5-(trifluoromethyl)-2,3-dihydroinden-1-one;methyl 2-[(3S)-6-[[(1R)-4-chloro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 159506651
methyl 2-[6-[[(1R)-4-(2,2-dimethylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 67812817
methyl 2-[4-methyl-6-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 71076156
methyl 2-[6-[[(1R)-4-(1-methoxy-2,2-dimethylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 67812914
methyl 2-[(3S)-6-[[(1R)-4-(3,3-dimethyloxan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 67951033

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-ol (CID 157183828) is methyl 2-[(3S)-6-[[(1R)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for methyl 2-[(3S)-6-[[(1R)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for methyl 2-[(3S)-6-[[(1R)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-ol is COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c3cccc4C(F)(F)C(F)(F)F)ccc21.O[C@H]1CCc2c1cccc2C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-ol?
The InChIKey is AOWKSIZHBPJPSO-QLMBXOFVSA-N. The full InChI is InChI=1S/C22H19F5O4.C11H9F5O/c1-29-20(28)9-12-11-30-19-10-13(5-6-14(12)19)31-18-8-7-15-16(18)3-2-4-17(15)21(23,24)22(25,26)27;12-10(13,11(14,15)16)8-3-1-2-7-6(8)4-5-9(7)17/h2-6,10,12,18H,7-9,11H2,1H3;1-3,9,17H,4-5H2/t12-,18-;9-/m10/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-ol?
methyl 2-[(3S)-6-[[(1R)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-ol has a molecular weight of 694.56 g/mol, XLogP of 8.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(1R)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 157183828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).