1-(3-bromophenyl)propan-1-ol;1-(3-bromophenyl)propan-1-one;1-bromo-3-propylbenzene;2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(2-propyl-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(2-propyl-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(4,4,5,5-tetramethyl-2-(3-propylphenyl)-1,3,2-dioxaborolane)

C142H170B2Br3F9N2O18 — CID 161195952

About 1-(3-bromophenyl)propan-1-ol;1-(3-bromophenyl)propan-1-one;1-bromo-3-propylbenzene;2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(2-propyl-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(2-propyl-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(4,4,5,5-tetramethyl-2-(3-propylphenyl)-1,3,2-dioxaborolane)

1-(3-bromophenyl)propan-1-ol;1-(3-bromophenyl)propan-1-one;1-bromo-3-propylbenzene;2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(2-propyl-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(2-propyl-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(4,4,5,5-tetramethyl-2-(3-propylphenyl)-1,3,2-dioxaborolane) (PubChem CID 161195952) has the molecular formula C142H170B2Br3F9N2O18 and a molecular weight of 2625.24 g/mol. Its IUPAC name is 1-(3-bromophenyl)propan-1-ol;1-(3-bromophenyl)propan-1-one;1-bromo-3-propylbenzene;2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(2-propyl-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(2-propyl-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(4,4,5,5-tetramethyl-2-(3-propylphenyl)-1,3,2-dioxaborolane).

Molecular Properties

• Compound Name: 1-(3-bromophenyl)propan-1-ol;1-(3-bromophenyl)propan-1-one;1-bromo-3-propylbenzene;2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(2-propyl-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(2-propyl-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(4,4,5,5-tetramethyl-2-(3-propylphenyl)-1,3,2-dioxaborolane)
• PubChem CID: 161195952
• Molecular Formula: C142H170B2Br3F9N2O18
• Molecular Weight: 2625.24 g/mol
• Exact Mass: 2621.00
• IUPAC Name: 1-(3-bromophenyl)propan-1-ol;1-(3-bromophenyl)propan-1-one;1-bromo-3-propylbenzene;2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(2-propyl-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(2-propyl-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(4,4,5,5-tetramethyl-2-(3-propylphenyl)-1,3,2-dioxaborolane)
• SMILES: CCC(=O)c1cccc(Br)c1.CCC(O)c1cccc(Br)c1.CCCc1cc(-c2ccc(C(F)(F)F)c(C(OC(C)(C)C)C(=O)O)c2-c2ccc3c(c2)CCCO3)ccn1.CCCc1cc(-c2ccc(C(F)(F)F)c(C(OC(C)(C)C)C(=O)OC)c2-c2ccc3c(c2)CCCO3)ccn1.CCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1.CCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1.CCCc1cccc(Br)c1.COC(=O)C(OC(C)(C)C)c1c(C(F)(F)F)ccc(C)c1-c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C31H34F3NO4.C30H32F3NO4.C24H27F3O4.2C15H23BO2.C9H11BrO.C9H9BrO.C9H11Br/c1-6-8-22-18-19(14-15-35-22)23-11-12-24(31(32,33)34)27(28(29(36)37-5)39-30(2,3)4)26(23)21-10-13-25-20(17-21)9-7-16-38-25;1-5-7-21-17-18(13-14-34-21)22-10-11-23(30(31,32)33)26(27(28(35)36)38-29(2,3)4)25(22)20-9-12-24-19(16-20)8-6-15-37-24;1-14-8-10-17(24(25,26)27)20(21(22(28)29-5)31-23(2,3)4)19(14)16-9-11-18-15(13-16)7-6-12-30-18;2*1-6-8-12-9-7-10-13(11-12)16-17-14(2,3)15(4,5)18-16;2*1-2-9(11)7-4-3-5-8(10)6-7;1-2-4-8-5-3-6-9(10)7-8/h10-15,17-18,28H,6-9,16H2,1-5H3;9-14,16-17,27H,5-8,15H2,1-4H3,(H,35,36);8-11,13,21H,6-7,12H2,1-5H3;2*7,9-11H,6,8H2,1-5H3;3-6,9,11H,2H2,1H3;3-6H,2H2,1H3;3,5-7H,2,4H2,1H3
• InChIKey: UUINTJYWDZGFTC-UHFFFAOYSA-N
• XLogP: 36.64
• TPSA: 245.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2625.24
LogP ≤ 5	36.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)propan-1-ol;1-(3-bromophenyl)propan-1-one;1-bromo-3-propylbenzene;2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(2-propyl-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(2-propyl-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(4,4,5,5-tetramethyl-2-(3-propylphenyl)-1,3,2-dioxaborolane)?

The IUPAC name of 1-(3-bromophenyl)propan-1-ol;1-(3-bromophenyl)propan-1-one;1-bromo-3-propylbenzene;2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(2-propyl-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(2-propyl-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(4,4,5,5-tetramethyl-2-(3-propylphenyl)-1,3,2-dioxaborolane) (CID 161195952) is 1-(3-bromophenyl)propan-1-ol;1-(3-bromophenyl)propan-1-one;1-bromo-3-propylbenzene;2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(2-propyl-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(2-propyl-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(4,4,5,5-tetramethyl-2-(3-propylphenyl)-1,3,2-dioxaborolane).

What is the SMILES notation for 1-(3-bromophenyl)propan-1-ol;1-(3-bromophenyl)propan-1-one;1-bromo-3-propylbenzene;2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(2-propyl-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(2-propyl-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(4,4,5,5-tetramethyl-2-(3-propylphenyl)-1,3,2-dioxaborolane)?

The canonical SMILES for 1-(3-bromophenyl)propan-1-ol;1-(3-bromophenyl)propan-1-one;1-bromo-3-propylbenzene;2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(2-propyl-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(2-propyl-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(4,4,5,5-tetramethyl-2-(3-propylphenyl)-1,3,2-dioxaborolane) is CCC(=O)c1cccc(Br)c1.CCC(O)c1cccc(Br)c1.CCCc1cc(-c2ccc(C(F)(F)F)c(C(OC(C)(C)C)C(=O)O)c2-c2ccc3c(c2)CCCO3)ccn1.CCCc1cc(-c2ccc(C(F)(F)F)c(C(OC(C)(C)C)C(=O)OC)c2-c2ccc3c(c2)CCCO3)ccn1.CCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1.CCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1.CCCc1cccc(Br)c1.COC(=O)C(OC(C)(C)C)c1c(C(F)(F)F)ccc(C)c1-c1ccc2c(c1)CCCO2.

What is the InChIKey of 1-(3-bromophenyl)propan-1-ol;1-(3-bromophenyl)propan-1-one;1-bromo-3-propylbenzene;2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(2-propyl-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(2-propyl-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(4,4,5,5-tetramethyl-2-(3-propylphenyl)-1,3,2-dioxaborolane)?

The InChIKey is UUINTJYWDZGFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3NO4.C30H32F3NO4.C24H27F3O4.2C15H23BO2.C9H11BrO.C9H9BrO.C9H11Br/c1-6-8-22-18-19(14-15-35-22)23-11-12-24(31(32,33)34)27(28(29(36)37-5)39-30(2,3)4)26(23)21-10-13-25-20(17-21)9-7-16-38-25;1-5-7-21-17-18(13-14-34-21)22-10-11-23(30(31,32)33)26(27(28(35)36)38-29(2,3)4)25(22)20-9-12-24-19(16-20)8-6-15-37-24;1-14-8-10-17(24(25,26)27)20(21(22(28)29-5)31-23(2,3)4)19(14)16-9-11-18-15(13-16)7-6-12-30-18;2*1-6-8-12-9-7-10-13(11-12)16-17-14(2,3)15(4,5)18-16;2*1-2-9(11)7-4-3-5-8(10)6-7;1-2-4-8-5-3-6-9(10)7-8/h10-15,17-18,28H,6-9,16H2,1-5H3;9-14,16-17,27H,5-8,15H2,1-4H3,(H,35,36);8-11,13,21H,6-7,12H2,1-5H3;2*7,9-11H,6,8H2,1-5H3;3-6,9,11H,2H2,1H3;3-6H,2H2,1H3;3,5-7H,2,4H2,1H3.

What are the key properties of 1-(3-bromophenyl)propan-1-ol;1-(3-bromophenyl)propan-1-one;1-bromo-3-propylbenzene;2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(2-propyl-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(2-propyl-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(4,4,5,5-tetramethyl-2-(3-propylphenyl)-1,3,2-dioxaborolane)?

1-(3-bromophenyl)propan-1-ol;1-(3-bromophenyl)propan-1-one;1-bromo-3-propylbenzene;2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(2-propyl-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(2-propyl-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(4,4,5,5-tetramethyl-2-(3-propylphenyl)-1,3,2-dioxaborolane) has a molecular weight of 2625.24 g/mol, XLogP of 36.64, 30 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)propan-1-ol;1-(3-bromophenyl)propan-1-one;1-bromo-3-propylbenzene;2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(2-propyl-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(2-propyl-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(4,4,5,5-tetramethyl-2-(3-propylphenyl)-1,3,2-dioxaborolane) is sourced from PubChem (CID 161195952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).