[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl methyl carbonate;2-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]propan-2-ol;ethane;methyl carbonochloridate;methyl 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;hydrochloride

C90H88BCl6F8N3O17 — CID 159916673

About [3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl methyl carbonate;2-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]propan-2-ol;ethane;methyl carbonochloridate;methyl 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;hydrochloride

[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl methyl carbonate;2-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]propan-2-ol;ethane;methyl carbonochloridate;methyl 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;hydrochloride (PubChem CID 159916673) has the molecular formula C90H88BCl6F8N3O17 and a molecular weight of 1859.21 g/mol. Its IUPAC name is [3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl methyl carbonate;2-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]propan-2-ol;ethane;methyl carbonochloridate;methyl 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: [3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl methyl carbonate;2-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]propan-2-ol;ethane;methyl carbonochloridate;methyl 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;hydrochloride
• PubChem CID: 159916673
• Molecular Formula: C90H88BCl6F8N3O17
• Molecular Weight: 1859.21 g/mol
• Exact Mass: 1855.42
• IUPAC Name: [3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl methyl carbonate;2-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]propan-2-ol;ethane;methyl carbonochloridate;methyl 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;hydrochloride
• SMILES: CC.CC(C)(O)c1ccc(Cc2ccc(OC(F)F)c(-c3cccc(Cl)c3)c2)cn1.COC(=O)Cl.COC(=O)OCc1ccc(OC(F)F)c(-c2cccc(Cl)c2)c1.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.COC(=O)c1ccc(Cc2ccc(OC(F)F)c(-c3cccc(Cl)c3)c2)cn1.Cl.OCc1ccc(OC(F)F)c(-c2cccc(Cl)c2)c1
• InChI: InChI=1S/C22H20ClF2NO2.C21H16ClF2NO3.C16H13ClF2O4.C14H11ClF2O2.C13H18BNO4.C2H3ClO2.C2H6.ClH/c1-22(2,27)20-9-7-15(13-26-20)10-14-6-8-19(28-21(24)25)18(11-14)16-4-3-5-17(23)12-16;1-27-20(26)18-7-5-14(12-25-18)9-13-6-8-19(28-21(23)24)17(10-13)15-3-2-4-16(22)11-15;1-21-16(20)22-9-10-5-6-14(23-15(18)19)13(7-10)11-3-2-4-12(17)8-11;15-11-3-1-2-10(7-11)12-6-9(8-18)4-5-13(12)19-14(16)17;1-12(2)13(3,4)19-14(18-12)9-6-7-10(15-8-9)11(16)17-5;1-5-2(3)4;1-2;/h3-9,11-13,21,27H,10H2,1-2H3;2-8,10-12,21H,9H2,1H3;2-8,15H,9H2,1H3;1-7,14,18H,8H2;6-8H,1-5H3;1H3;1-2H3;1H
• InChIKey: ACJDUZIVFJZYAO-UHFFFAOYSA-N
• XLogP: 23.80
• TPSA: 248.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1859.21
LogP ≤ 5	23.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl methyl carbonate;2-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]propan-2-ol;ethane;methyl carbonochloridate;methyl 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;hydrochloride?

The IUPAC name of [3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl methyl carbonate;2-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]propan-2-ol;ethane;methyl carbonochloridate;methyl 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;hydrochloride (CID 159916673) is [3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl methyl carbonate;2-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]propan-2-ol;ethane;methyl carbonochloridate;methyl 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;hydrochloride.

What is the SMILES notation for [3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl methyl carbonate;2-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]propan-2-ol;ethane;methyl carbonochloridate;methyl 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;hydrochloride?

The canonical SMILES for [3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl methyl carbonate;2-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]propan-2-ol;ethane;methyl carbonochloridate;methyl 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;hydrochloride is CC.CC(C)(O)c1ccc(Cc2ccc(OC(F)F)c(-c3cccc(Cl)c3)c2)cn1.COC(=O)Cl.COC(=O)OCc1ccc(OC(F)F)c(-c2cccc(Cl)c2)c1.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.COC(=O)c1ccc(Cc2ccc(OC(F)F)c(-c3cccc(Cl)c3)c2)cn1.Cl.OCc1ccc(OC(F)F)c(-c2cccc(Cl)c2)c1.

What is the InChIKey of [3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl methyl carbonate;2-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]propan-2-ol;ethane;methyl carbonochloridate;methyl 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;hydrochloride?

The InChIKey is ACJDUZIVFJZYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2NO2.C21H16ClF2NO3.C16H13ClF2O4.C14H11ClF2O2.C13H18BNO4.C2H3ClO2.C2H6.ClH/c1-22(2,27)20-9-7-15(13-26-20)10-14-6-8-19(28-21(24)25)18(11-14)16-4-3-5-17(23)12-16;1-27-20(26)18-7-5-14(12-25-18)9-13-6-8-19(28-21(23)24)17(10-13)15-3-2-4-16(22)11-15;1-21-16(20)22-9-10-5-6-14(23-15(18)19)13(7-10)11-3-2-4-12(17)8-11;15-11-3-1-2-10(7-11)12-6-9(8-18)4-5-13(12)19-14(16)17;1-12(2)13(3,4)19-14(18-12)9-6-7-10(15-8-9)11(16)17-5;1-5-2(3)4;1-2;/h3-9,11-13,21,27H,10H2,1-2H3;2-8,10-12,21H,9H2,1H3;2-8,15H,9H2,1H3;1-7,14,18H,8H2;6-8H,1-5H3;1H3;1-2H3;1H.

What are the key properties of [3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl methyl carbonate;2-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]propan-2-ol;ethane;methyl carbonochloridate;methyl 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;hydrochloride?

[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl methyl carbonate;2-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]propan-2-ol;ethane;methyl carbonochloridate;methyl 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;hydrochloride has a molecular weight of 1859.21 g/mol, XLogP of 23.80, 23 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl methyl carbonate;2-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]propan-2-ol;ethane;methyl carbonochloridate;methyl 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;hydrochloride is sourced from PubChem (CID 159916673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).