1-[3-(3-chloro-5-methoxyphenyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenoxy]propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylphenyl)phenoxy]propan-2-ol);1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-prop-2-ynylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-2-ylphenoxy)propan-2-ol

C176H185ClF5N11O15 — CID 158493017

About 1-[3-(3-chloro-5-methoxyphenyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenoxy]propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylphenyl)phenoxy]propan-2-ol);1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-prop-2-ynylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-2-ylphenoxy)propan-2-ol

1-[3-(3-chloro-5-methoxyphenyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenoxy]propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylphenyl)phenoxy]propan-2-ol);1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-prop-2-ynylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-2-ylphenoxy)propan-2-ol (PubChem CID 158493017) has the molecular formula C176H185ClF5N11O15 and a molecular weight of 2824.92 g/mol. Its IUPAC name is 1-[3-(3-chloro-5-methoxyphenyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenoxy]propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylphenyl)phenoxy]propan-2-ol);1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-prop-2-ynylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-2-ylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-(3-chloro-5-methoxyphenyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenoxy]propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylphenyl)phenoxy]propan-2-ol);1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-prop-2-ynylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-2-ylphenoxy)propan-2-ol
• PubChem CID: 158493017
• Molecular Formula: C176H185ClF5N11O15
• Molecular Weight: 2824.92 g/mol
• Exact Mass: 2822.37
• IUPAC Name: 1-[3-(3-chloro-5-methoxyphenyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenoxy]propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylphenyl)phenoxy]propan-2-ol);1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-prop-2-ynylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-2-ylphenoxy)propan-2-ol
• SMILES: C#CCc1cccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1.CC(F)(F)c1ccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c(C(F)(F)F)c1.CN(C)c1ncc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cn1.COc1cc(Cl)cc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1.Cc1ccccc1-c1cccc(OCC(O)CN2CCc3ccccc3C2)c1.Cc1ccccc1-c1cccc(OCC(O)CN2CCc3ccccc3C2)c1.OC(COc1cccc(-c2ccccn2)c1)CN1CCc2ccccc2C1
• InChI: InChI=1S/C27H26F5NO2.C27H27NO2.C25H26ClNO3.2C25H27NO2.C24H28N4O2.C23H24N2O2/c1-26(28,29)21-9-10-24(25(14-21)27(30,31)32)19-7-4-8-23(13-19)35-17-22(34)16-33-12-11-18-5-2-3-6-20(18)15-33;1-2-7-21-8-5-11-23(16-21)24-12-6-13-27(17-24)30-20-26(29)19-28-15-14-22-9-3-4-10-25(22)18-28;1-29-25-13-21(11-22(26)14-25)19-7-4-8-24(12-19)30-17-23(28)16-27-10-9-18-5-2-3-6-20(18)15-27;2*1-19-7-2-5-12-25(19)21-10-6-11-24(15-21)28-18-23(27)17-26-14-13-20-8-3-4-9-22(20)16-26;1-27(2)24-25-13-21(14-26-24)19-8-5-9-23(12-19)30-17-22(29)16-28-11-10-18-6-3-4-7-20(18)15-28;26-21(16-25-13-11-18-6-1-2-7-20(18)15-25)17-27-22-9-5-8-19(14-22)23-10-3-4-12-24-23/h2-10,13-14,22,34H,11-12,15-17H2,1H3;1,3-6,8-13,16-17,26,29H,7,14-15,18-20H2;2-8,11-14,23,28H,9-10,15-17H2,1H3;2*2-12,15,23,27H,13-14,16-18H2,1H3;3-9,12-14,22,29H,10-11,15-17H2,1-2H3;1-10,12,14,21,26H,11,13,15-17H2
• InChIKey: HIXWDDSNVSASAZ-UHFFFAOYSA-N
• XLogP: 30.90
• TPSA: 280.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 46
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2824.92
LogP ≤ 5	30.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-5-methoxyphenyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenoxy]propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylphenyl)phenoxy]propan-2-ol);1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-prop-2-ynylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-2-ylphenoxy)propan-2-ol?

The IUPAC name of 1-[3-(3-chloro-5-methoxyphenyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenoxy]propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylphenyl)phenoxy]propan-2-ol);1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-prop-2-ynylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-2-ylphenoxy)propan-2-ol (CID 158493017) is 1-[3-(3-chloro-5-methoxyphenyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenoxy]propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylphenyl)phenoxy]propan-2-ol);1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-prop-2-ynylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-2-ylphenoxy)propan-2-ol.

What is the SMILES notation for 1-[3-(3-chloro-5-methoxyphenyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenoxy]propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylphenyl)phenoxy]propan-2-ol);1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-prop-2-ynylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-2-ylphenoxy)propan-2-ol?

The canonical SMILES for 1-[3-(3-chloro-5-methoxyphenyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenoxy]propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylphenyl)phenoxy]propan-2-ol);1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-prop-2-ynylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-2-ylphenoxy)propan-2-ol is C#CCc1cccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1.CC(F)(F)c1ccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c(C(F)(F)F)c1.CN(C)c1ncc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cn1.COc1cc(Cl)cc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1.Cc1ccccc1-c1cccc(OCC(O)CN2CCc3ccccc3C2)c1.Cc1ccccc1-c1cccc(OCC(O)CN2CCc3ccccc3C2)c1.OC(COc1cccc(-c2ccccn2)c1)CN1CCc2ccccc2C1.

What is the InChIKey of 1-[3-(3-chloro-5-methoxyphenyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenoxy]propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylphenyl)phenoxy]propan-2-ol);1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-prop-2-ynylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-2-ylphenoxy)propan-2-ol?

The InChIKey is HIXWDDSNVSASAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F5NO2.C27H27NO2.C25H26ClNO3.2C25H27NO2.C24H28N4O2.C23H24N2O2/c1-26(28,29)21-9-10-24(25(14-21)27(30,31)32)19-7-4-8-23(13-19)35-17-22(34)16-33-12-11-18-5-2-3-6-20(18)15-33;1-2-7-21-8-5-11-23(16-21)24-12-6-13-27(17-24)30-20-26(29)19-28-15-14-22-9-3-4-10-25(22)18-28;1-29-25-13-21(11-22(26)14-25)19-7-4-8-24(12-19)30-17-23(28)16-27-10-9-18-5-2-3-6-20(18)15-27;2*1-19-7-2-5-12-25(19)21-10-6-11-24(15-21)28-18-23(27)17-26-14-13-20-8-3-4-9-22(20)16-26;1-27(2)24-25-13-21(14-26-24)19-8-5-9-23(12-19)30-17-22(29)16-28-11-10-18-6-3-4-7-20(18)15-28;26-21(16-25-13-11-18-6-1-2-7-20(18)15-25)17-27-22-9-5-8-19(14-22)23-10-3-4-12-24-23/h2-10,13-14,22,34H,11-12,15-17H2,1H3;1,3-6,8-13,16-17,26,29H,7,14-15,18-20H2;2-8,11-14,23,28H,9-10,15-17H2,1H3;2*2-12,15,23,27H,13-14,16-18H2,1H3;3-9,12-14,22,29H,10-11,15-17H2,1-2H3;1-10,12,14,21,26H,11,13,15-17H2.

What are the key properties of 1-[3-(3-chloro-5-methoxyphenyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenoxy]propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylphenyl)phenoxy]propan-2-ol);1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-prop-2-ynylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-2-ylphenoxy)propan-2-ol?

1-[3-(3-chloro-5-methoxyphenyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenoxy]propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylphenyl)phenoxy]propan-2-ol);1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-prop-2-ynylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-2-ylphenoxy)propan-2-ol has a molecular weight of 2824.92 g/mol, XLogP of 30.90, 46 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-chloro-5-methoxyphenyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenoxy]propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylphenyl)phenoxy]propan-2-ol);1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-prop-2-ynylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-2-ylphenoxy)propan-2-ol is sourced from PubChem (CID 158493017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).