1-[3-(2-chloro-4-methoxyphenyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3-dibenzofuran-4-ylphenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-[3-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3H-indol-5-yl)phenoxy]propan-2-ol)

C159H159ClF2N8O16 — CID 159577295

About 1-[3-(2-chloro-4-methoxyphenyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3-dibenzofuran-4-ylphenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-[3-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3H-indol-5-yl)phenoxy]propan-2-ol)

1-[3-(2-chloro-4-methoxyphenyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3-dibenzofuran-4-ylphenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-[3-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3H-indol-5-yl)phenoxy]propan-2-ol) (PubChem CID 159577295) has the molecular formula C159H159ClF2N8O16 and a molecular weight of 2511.51 g/mol. Its IUPAC name is 1-[3-(2-chloro-4-methoxyphenyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3-dibenzofuran-4-ylphenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-[3-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3H-indol-5-yl)phenoxy]propan-2-ol).

Molecular Properties

• Compound Name: 1-[3-(2-chloro-4-methoxyphenyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3-dibenzofuran-4-ylphenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-[3-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3H-indol-5-yl)phenoxy]propan-2-ol)
• PubChem CID: 159577295
• Molecular Formula: C159H159ClF2N8O16
• Molecular Weight: 2511.51 g/mol
• Exact Mass: 2509.15
• IUPAC Name: 1-[3-(2-chloro-4-methoxyphenyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3-dibenzofuran-4-ylphenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-[3-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3H-indol-5-yl)phenoxy]propan-2-ol)
• SMILES: CC(F)(F)c1cccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1.COc1ccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c(Cl)c1.OC(COc1cccc(-c2ccc3c(c2)CC=N3)c1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2ccc3c(c2)CC=N3)c1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2ccc3c(c2)OCCO3)c1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2cccc3c2oc2ccccc23)c1)CN1CCc2ccccc2C1
• InChI: InChI=1S/C30H27NO3.C26H27F2NO2.2C26H26N2O2.C26H27NO4.C25H26ClNO3/c32-24(19-31-16-15-21-7-1-2-8-23(21)18-31)20-33-25-10-5-9-22(17-25)26-12-6-13-28-27-11-3-4-14-29(27)34-30(26)28;1-26(27,28)23-10-4-8-20(14-23)21-9-5-11-25(15-21)31-18-24(30)17-29-13-12-19-6-2-3-7-22(19)16-29;2*29-24(17-28-13-11-19-4-1-2-5-23(19)16-28)18-30-25-7-3-6-20(15-25)21-8-9-26-22(14-21)10-12-27-26;28-23(17-27-11-10-19-4-1-2-5-22(19)16-27)18-31-24-7-3-6-20(14-24)21-8-9-25-26(15-21)30-13-12-29-25;1-29-22-9-10-24(25(26)14-22)19-7-4-8-23(13-19)30-17-21(28)16-27-12-11-18-5-2-3-6-20(18)15-27/h1-14,17,24,32H,15-16,18-20H2;2-11,14-15,24,30H,12-13,16-18H2,1H3;2*1-9,12,14-15,24,29H,10-11,13,16-18H2;1-9,14-15,23,28H,10-13,16-18H2;2-10,13-14,21,28H,11-12,15-17H2,1H3
• InChIKey: MIOLCSKNXFXMCR-UHFFFAOYSA-N
• XLogP: 28.87
• TPSA: 261.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 38
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2511.51
LogP ≤ 5	28.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloro-4-methoxyphenyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3-dibenzofuran-4-ylphenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-[3-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3H-indol-5-yl)phenoxy]propan-2-ol)?

The IUPAC name of 1-[3-(2-chloro-4-methoxyphenyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3-dibenzofuran-4-ylphenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-[3-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3H-indol-5-yl)phenoxy]propan-2-ol) (CID 159577295) is 1-[3-(2-chloro-4-methoxyphenyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3-dibenzofuran-4-ylphenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-[3-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3H-indol-5-yl)phenoxy]propan-2-ol).

What is the SMILES notation for 1-[3-(2-chloro-4-methoxyphenyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3-dibenzofuran-4-ylphenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-[3-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3H-indol-5-yl)phenoxy]propan-2-ol)?

The canonical SMILES for 1-[3-(2-chloro-4-methoxyphenyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3-dibenzofuran-4-ylphenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-[3-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3H-indol-5-yl)phenoxy]propan-2-ol) is CC(F)(F)c1cccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1.COc1ccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c(Cl)c1.OC(COc1cccc(-c2ccc3c(c2)CC=N3)c1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2ccc3c(c2)CC=N3)c1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2ccc3c(c2)OCCO3)c1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2cccc3c2oc2ccccc23)c1)CN1CCc2ccccc2C1.

What is the InChIKey of 1-[3-(2-chloro-4-methoxyphenyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3-dibenzofuran-4-ylphenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-[3-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3H-indol-5-yl)phenoxy]propan-2-ol)?

The InChIKey is MIOLCSKNXFXMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO3.C26H27F2NO2.2C26H26N2O2.C26H27NO4.C25H26ClNO3/c32-24(19-31-16-15-21-7-1-2-8-23(21)18-31)20-33-25-10-5-9-22(17-25)26-12-6-13-28-27-11-3-4-14-29(27)34-30(26)28;1-26(27,28)23-10-4-8-20(14-23)21-9-5-11-25(15-21)31-18-24(30)17-29-13-12-19-6-2-3-7-22(19)16-29;2*29-24(17-28-13-11-19-4-1-2-5-23(19)16-28)18-30-25-7-3-6-20(15-25)21-8-9-26-22(14-21)10-12-27-26;28-23(17-27-11-10-19-4-1-2-5-22(19)16-27)18-31-24-7-3-6-20(14-24)21-8-9-25-26(15-21)30-13-12-29-25;1-29-22-9-10-24(25(26)14-22)19-7-4-8-23(13-19)30-17-21(28)16-27-12-11-18-5-2-3-6-20(18)15-27/h1-14,17,24,32H,15-16,18-20H2;2-11,14-15,24,30H,12-13,16-18H2,1H3;2*1-9,12,14-15,24,29H,10-11,13,16-18H2;1-9,14-15,23,28H,10-13,16-18H2;2-10,13-14,21,28H,11-12,15-17H2,1H3.

What are the key properties of 1-[3-(2-chloro-4-methoxyphenyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3-dibenzofuran-4-ylphenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-[3-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3H-indol-5-yl)phenoxy]propan-2-ol)?

1-[3-(2-chloro-4-methoxyphenyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3-dibenzofuran-4-ylphenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-[3-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3H-indol-5-yl)phenoxy]propan-2-ol) has a molecular weight of 2511.51 g/mol, XLogP of 28.87, 38 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-chloro-4-methoxyphenyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3-dibenzofuran-4-ylphenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-[3-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3H-indol-5-yl)phenoxy]propan-2-ol) is sourced from PubChem (CID 159577295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).