1-[3-[4-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxy-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methyl 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzoate

C175H183F4N9O18 — CID 159003068

About 1-[3-[4-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxy-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methyl 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzoate

1-[3-[4-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxy-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methyl 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzoate (PubChem CID 159003068) has the molecular formula C175H183F4N9O18 and a molecular weight of 2776.43 g/mol. Its IUPAC name is 1-[3-[4-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxy-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methyl 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzoate.

Molecular Properties

• Compound Name: 1-[3-[4-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxy-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methyl 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzoate
• PubChem CID: 159003068
• Molecular Formula: C175H183F4N9O18
• Molecular Weight: 2776.43 g/mol
• Exact Mass: 2774.36
• IUPAC Name: 1-[3-[4-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxy-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methyl 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzoate
• SMILES: CC(=O)c1ccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cc1.CC(F)(F)c1ccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cc1.COC(=O)c1cccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1.COc1ccc(C)cc1-c1cccc(OCC(O)CN2CCc3ccccc3C2)c1.Cc1ccc(F)c(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1.OC(COc1cccc(-c2cccnc2)c1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2cccnc2F)c1)CN1CCc2ccccc2C1
• InChI: InChI=1S/C26H27F2NO2.C26H27NO4.C26H29NO3.C26H27NO3.C25H26FNO2.C23H23FN2O2.C23H24N2O2/c1-26(27,28)23-11-9-20(10-12-23)21-7-4-8-25(15-21)31-18-24(30)17-29-14-13-19-5-2-3-6-22(19)16-29;1-30-26(29)22-10-4-8-20(14-22)21-9-5-11-25(15-21)31-18-24(28)17-27-13-12-19-6-2-3-7-23(19)16-27;1-19-10-11-26(29-2)25(14-19)21-8-5-9-24(15-21)30-18-23(28)17-27-13-12-20-6-3-4-7-22(20)16-27;1-19(28)20-9-11-22(12-10-20)23-7-4-8-26(15-23)30-18-25(29)17-27-14-13-21-5-2-3-6-24(21)16-27;1-18-9-10-25(26)24(13-18)20-7-4-8-23(14-20)29-17-22(28)16-27-12-11-19-5-2-3-6-21(19)15-27;24-23-22(9-4-11-25-23)18-7-3-8-21(13-18)28-16-20(27)15-26-12-10-17-5-1-2-6-19(17)14-26;26-22(16-25-12-10-18-5-1-2-6-21(18)15-25)17-27-23-9-3-7-19(13-23)20-8-4-11-24-14-20/h2-12,15,24,30H,13-14,16-18H2,1H3;2-11,14-15,24,28H,12-13,16-18H2,1H3;3-11,14-15,23,28H,12-13,16-18H2,1-2H3;2-12,15,25,29H,13-14,16-18H2,1H3;2-10,13-14,22,28H,11-12,15-17H2,1H3;1-9,11,13,20,27H,10,12,14-16H2;1-9,11,13-14,22,26H,10,12,15-17H2
• InChIKey: JROQMBPJXGTNBW-UHFFFAOYSA-N
• XLogP: 29.86
• TPSA: 307.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 46
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2776.43
LogP ≤ 5	29.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxy-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methyl 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzoate?

The IUPAC name of 1-[3-[4-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxy-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methyl 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzoate (CID 159003068) is 1-[3-[4-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxy-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methyl 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzoate.

What is the SMILES notation for 1-[3-[4-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxy-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methyl 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzoate?

The canonical SMILES for 1-[3-[4-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxy-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methyl 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzoate is CC(=O)c1ccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cc1.CC(F)(F)c1ccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cc1.COC(=O)c1cccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1.COc1ccc(C)cc1-c1cccc(OCC(O)CN2CCc3ccccc3C2)c1.Cc1ccc(F)c(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1.OC(COc1cccc(-c2cccnc2)c1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2cccnc2F)c1)CN1CCc2ccccc2C1.

What is the InChIKey of 1-[3-[4-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxy-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methyl 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzoate?

The InChIKey is JROQMBPJXGTNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2NO2.C26H27NO4.C26H29NO3.C26H27NO3.C25H26FNO2.C23H23FN2O2.C23H24N2O2/c1-26(27,28)23-11-9-20(10-12-23)21-7-4-8-25(15-21)31-18-24(30)17-29-14-13-19-5-2-3-6-22(19)16-29;1-30-26(29)22-10-4-8-20(14-22)21-9-5-11-25(15-21)31-18-24(28)17-27-13-12-19-6-2-3-7-23(19)16-27;1-19-10-11-26(29-2)25(14-19)21-8-5-9-24(15-21)30-18-23(28)17-27-13-12-20-6-3-4-7-22(20)16-27;1-19(28)20-9-11-22(12-10-20)23-7-4-8-26(15-23)30-18-25(29)17-27-14-13-21-5-2-3-6-24(21)16-27;1-18-9-10-25(26)24(13-18)20-7-4-8-23(14-20)29-17-22(28)16-27-12-11-19-5-2-3-6-21(19)15-27;24-23-22(9-4-11-25-23)18-7-3-8-21(13-18)28-16-20(27)15-26-12-10-17-5-1-2-6-19(17)14-26;26-22(16-25-12-10-18-5-1-2-6-21(18)15-25)17-27-23-9-3-7-19(13-23)20-8-4-11-24-14-20/h2-12,15,24,30H,13-14,16-18H2,1H3;2-11,14-15,24,28H,12-13,16-18H2,1H3;3-11,14-15,23,28H,12-13,16-18H2,1-2H3;2-12,15,25,29H,13-14,16-18H2,1H3;2-10,13-14,22,28H,11-12,15-17H2,1H3;1-9,11,13,20,27H,10,12,14-16H2;1-9,11,13-14,22,26H,10,12,15-17H2.

What are the key properties of 1-[3-[4-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxy-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methyl 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzoate?

1-[3-[4-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxy-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methyl 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzoate has a molecular weight of 2776.43 g/mol, XLogP of 29.86, 46 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxy-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methyl 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzoate is sourced from PubChem (CID 159003068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).