[(2S)-2-(1-chloro-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;bis((2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-[5-(trifluoromethyl)quinolin-8-yl]naphthalen-2-yl]acetic acid);bis([(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-[5-(trifluoromethyl)quinolin-8-yl]naphthalen-2-yl]ethyl] 2,2-dimethylpropanoate);[5-(trifluoromethyl)quinolin-8-yl]boronic acid

C150H152BClF15N5O17 — CID 162114062

About [(2S)-2-(1-chloro-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;bis((2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-[5-(trifluoromethyl)quinolin-8-yl]naphthalen-2-yl]acetic acid);bis([(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-[5-(trifluoromethyl)quinolin-8-yl]naphthalen-2-yl]ethyl] 2,2-dimethylpropanoate);[5-(trifluoromethyl)quinolin-8-yl]boronic acid

[(2S)-2-(1-chloro-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;bis((2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-[5-(trifluoromethyl)quinolin-8-yl]naphthalen-2-yl]acetic acid);bis([(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-[5-(trifluoromethyl)quinolin-8-yl]naphthalen-2-yl]ethyl] 2,2-dimethylpropanoate);[5-(trifluoromethyl)quinolin-8-yl]boronic acid (PubChem CID 162114062) has the molecular formula C150H152BClF15N5O17 and a molecular weight of 2628.12 g/mol. Its IUPAC name is [(2S)-2-(1-chloro-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;bis((2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-[5-(trifluoromethyl)quinolin-8-yl]naphthalen-2-yl]acetic acid);bis([(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-[5-(trifluoromethyl)quinolin-8-yl]naphthalen-2-yl]ethyl] 2,2-dimethylpropanoate);[5-(trifluoromethyl)quinolin-8-yl]boronic acid.

Molecular Properties

• Compound Name: [(2S)-2-(1-chloro-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;bis((2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-[5-(trifluoromethyl)quinolin-8-yl]naphthalen-2-yl]acetic acid);bis([(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-[5-(trifluoromethyl)quinolin-8-yl]naphthalen-2-yl]ethyl] 2,2-dimethylpropanoate);[5-(trifluoromethyl)quinolin-8-yl]boronic acid
• PubChem CID: 162114062
• Molecular Formula: C150H152BClF15N5O17
• Molecular Weight: 2628.12 g/mol
• Exact Mass: 2626.07
• IUPAC Name: [(2S)-2-(1-chloro-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;bis((2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-[5-(trifluoromethyl)quinolin-8-yl]naphthalen-2-yl]acetic acid);bis([(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-[5-(trifluoromethyl)quinolin-8-yl]naphthalen-2-yl]ethyl] 2,2-dimethylpropanoate);[5-(trifluoromethyl)quinolin-8-yl]boronic acid
• SMILES: Cc1cc2ccccc2c(-c2ccc(C(F)(F)F)c3cccnc23)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2ccccc2c(-c2ccc(C(F)(F)F)c3cccnc23)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2ccccc2c(-c2ccc(C(F)(F)F)c3cccnc23)c1[C@H](OC(C)(C)C)C(=O)O.Cc1cc2ccccc2c(-c2ccc(C(F)(F)F)c3cccnc23)c1[C@H](OC(C)(C)C)C(=O)O.Cc1cc2ccccc2c(Cl)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.OB(O)c1ccc(C(F)(F)F)c2cccnc12
• InChI: InChI=1S/2C32H34F3NO3.2C27H24F3NO3.C22H29ClO3.C10H7BF3NO2/c2*1-19-17-20-11-8-9-12-21(20)27(23-14-15-24(32(33,34)35)22-13-10-16-36-28(22)23)26(19)25(39-31(5,6)7)18-38-29(37)30(2,3)4;2*1-15-14-16-8-5-6-9-17(16)22(21(15)24(25(32)33)34-26(2,3)4)19-11-12-20(27(28,29)30)18-10-7-13-31-23(18)19;1-14-12-15-10-8-9-11-16(15)19(23)18(14)17(26-22(5,6)7)13-25-20(24)21(2,3)4;12-10(13,14)7-3-4-8(11(16)17)9-6(7)2-1-5-15-9/h2*8-17,25H,18H2,1-7H3;2*5-14,24H,1-4H3,(H,32,33);8-12,17H,13H2,1-7H3;1-5,16-17H/t2*25-;2*24-;17-;/m11001./s1
• InChIKey: ZGNMNJYMQKUUED-TXAKRFCVSA-N
• XLogP: 39.48
• TPSA: 304.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2628.12
LogP ≤ 5	39.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1-chloro-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;bis((2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-[5-(trifluoromethyl)quinolin-8-yl]naphthalen-2-yl]acetic acid);bis([(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-[5-(trifluoromethyl)quinolin-8-yl]naphthalen-2-yl]ethyl] 2,2-dimethylpropanoate);[5-(trifluoromethyl)quinolin-8-yl]boronic acid?

The IUPAC name of [(2S)-2-(1-chloro-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;bis((2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-[5-(trifluoromethyl)quinolin-8-yl]naphthalen-2-yl]acetic acid);bis([(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-[5-(trifluoromethyl)quinolin-8-yl]naphthalen-2-yl]ethyl] 2,2-dimethylpropanoate);[5-(trifluoromethyl)quinolin-8-yl]boronic acid (CID 162114062) is [(2S)-2-(1-chloro-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;bis((2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-[5-(trifluoromethyl)quinolin-8-yl]naphthalen-2-yl]acetic acid);bis([(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-[5-(trifluoromethyl)quinolin-8-yl]naphthalen-2-yl]ethyl] 2,2-dimethylpropanoate);[5-(trifluoromethyl)quinolin-8-yl]boronic acid.

What is the SMILES notation for [(2S)-2-(1-chloro-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;bis((2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-[5-(trifluoromethyl)quinolin-8-yl]naphthalen-2-yl]acetic acid);bis([(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-[5-(trifluoromethyl)quinolin-8-yl]naphthalen-2-yl]ethyl] 2,2-dimethylpropanoate);[5-(trifluoromethyl)quinolin-8-yl]boronic acid?

The canonical SMILES for [(2S)-2-(1-chloro-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;bis((2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-[5-(trifluoromethyl)quinolin-8-yl]naphthalen-2-yl]acetic acid);bis([(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-[5-(trifluoromethyl)quinolin-8-yl]naphthalen-2-yl]ethyl] 2,2-dimethylpropanoate);[5-(trifluoromethyl)quinolin-8-yl]boronic acid is Cc1cc2ccccc2c(-c2ccc(C(F)(F)F)c3cccnc23)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2ccccc2c(-c2ccc(C(F)(F)F)c3cccnc23)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2ccccc2c(-c2ccc(C(F)(F)F)c3cccnc23)c1[C@H](OC(C)(C)C)C(=O)O.Cc1cc2ccccc2c(-c2ccc(C(F)(F)F)c3cccnc23)c1[C@H](OC(C)(C)C)C(=O)O.Cc1cc2ccccc2c(Cl)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.OB(O)c1ccc(C(F)(F)F)c2cccnc12.

What is the InChIKey of [(2S)-2-(1-chloro-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;bis((2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-[5-(trifluoromethyl)quinolin-8-yl]naphthalen-2-yl]acetic acid);bis([(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-[5-(trifluoromethyl)quinolin-8-yl]naphthalen-2-yl]ethyl] 2,2-dimethylpropanoate);[5-(trifluoromethyl)quinolin-8-yl]boronic acid?

The InChIKey is ZGNMNJYMQKUUED-TXAKRFCVSA-N. The full InChI is InChI=1S/2C32H34F3NO3.2C27H24F3NO3.C22H29ClO3.C10H7BF3NO2/c2*1-19-17-20-11-8-9-12-21(20)27(23-14-15-24(32(33,34)35)22-13-10-16-36-28(22)23)26(19)25(39-31(5,6)7)18-38-29(37)30(2,3)4;2*1-15-14-16-8-5-6-9-17(16)22(21(15)24(25(32)33)34-26(2,3)4)19-11-12-20(27(28,29)30)18-10-7-13-31-23(18)19;1-14-12-15-10-8-9-11-16(15)19(23)18(14)17(26-22(5,6)7)13-25-20(24)21(2,3)4;12-10(13,14)7-3-4-8(11(16)17)9-6(7)2-1-5-15-9/h2*8-17,25H,18H2,1-7H3;2*5-14,24H,1-4H3,(H,32,33);8-12,17H,13H2,1-7H3;1-5,16-17H/t2*25-;2*24-;17-;/m11001./s1.

What are the key properties of [(2S)-2-(1-chloro-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;bis((2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-[5-(trifluoromethyl)quinolin-8-yl]naphthalen-2-yl]acetic acid);bis([(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-[5-(trifluoromethyl)quinolin-8-yl]naphthalen-2-yl]ethyl] 2,2-dimethylpropanoate);[5-(trifluoromethyl)quinolin-8-yl]boronic acid?

[(2S)-2-(1-chloro-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;bis((2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-[5-(trifluoromethyl)quinolin-8-yl]naphthalen-2-yl]acetic acid);bis([(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-[5-(trifluoromethyl)quinolin-8-yl]naphthalen-2-yl]ethyl] 2,2-dimethylpropanoate);[5-(trifluoromethyl)quinolin-8-yl]boronic acid has a molecular weight of 2628.12 g/mol, XLogP of 39.48, 23 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-(1-chloro-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;bis((2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-[5-(trifluoromethyl)quinolin-8-yl]naphthalen-2-yl]acetic acid);bis([(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-[5-(trifluoromethyl)quinolin-8-yl]naphthalen-2-yl]ethyl] 2,2-dimethylpropanoate);[5-(trifluoromethyl)quinolin-8-yl]boronic acid is sourced from PubChem (CID 162114062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).