2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-pyridin-4-yl-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-pyridin-4-yl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;pyridin-4-ylboronic acid

C84H87BF9N3O14 — CID 157434431

About 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-pyridin-4-yl-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-pyridin-4-yl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;pyridin-4-ylboronic acid

2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-pyridin-4-yl-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-pyridin-4-yl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;pyridin-4-ylboronic acid (PubChem CID 157434431) has the molecular formula C84H87BF9N3O14 and a molecular weight of 1544.42 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-pyridin-4-yl-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-pyridin-4-yl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;pyridin-4-ylboronic acid.

Molecular Properties

• Compound Name: 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-pyridin-4-yl-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-pyridin-4-yl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;pyridin-4-ylboronic acid
• PubChem CID: 157434431
• Molecular Formula: C84H87BF9N3O14
• Molecular Weight: 1544.42 g/mol
• Exact Mass: 1543.61
• IUPAC Name: 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-pyridin-4-yl-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-pyridin-4-yl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;pyridin-4-ylboronic acid
• SMILES: CC(C)(C)OC(C(=O)O)c1c(C(F)(F)F)ccc(-c2ccncc2)c1-c1ccc2c(c1)CCCO2.COC(=O)C(OC(C)(C)C)c1c(C(F)(F)F)ccc(-c2ccncc2)c1-c1ccc2c(c1)CCCO2.COC(=O)C(OC(C)(C)C)c1c(C(F)(F)F)ccc(C)c1-c1ccc2c(c1)CCCO2.OB(O)c1ccncc1
• InChI: InChI=1S/C28H28F3NO4.C27H26F3NO4.C24H27F3O4.C5H6BNO2/c1-27(2,3)36-25(26(33)34-4)24-21(28(29,30)31)9-8-20(17-11-13-32-14-12-17)23(24)19-7-10-22-18(16-19)6-5-15-35-22;1-26(2,3)35-24(25(32)33)23-20(27(28,29)30)8-7-19(16-10-12-31-13-11-16)22(23)18-6-9-21-17(15-18)5-4-14-34-21;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;8-6(9)5-1-3-7-4-2-5/h7-14,16,25H,5-6,15H2,1-4H3;6-13,15,24H,4-5,14H2,1-3H3,(H,32,33);8-11,13,21H,6-7,12H2,1-5H3;1-4,8-9H
• InChIKey: BQXSKUGAHISIHY-UHFFFAOYSA-N
• XLogP: 18.29
• TPSA: 224.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1544.42
LogP ≤ 5	18.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-pyridin-4-yl-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-pyridin-4-yl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;pyridin-4-ylboronic acid?

The IUPAC name of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-pyridin-4-yl-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-pyridin-4-yl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;pyridin-4-ylboronic acid (CID 157434431) is 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-pyridin-4-yl-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-pyridin-4-yl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;pyridin-4-ylboronic acid.

What is the SMILES notation for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-pyridin-4-yl-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-pyridin-4-yl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;pyridin-4-ylboronic acid?

The canonical SMILES for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-pyridin-4-yl-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-pyridin-4-yl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;pyridin-4-ylboronic acid is CC(C)(C)OC(C(=O)O)c1c(C(F)(F)F)ccc(-c2ccncc2)c1-c1ccc2c(c1)CCCO2.COC(=O)C(OC(C)(C)C)c1c(C(F)(F)F)ccc(-c2ccncc2)c1-c1ccc2c(c1)CCCO2.COC(=O)C(OC(C)(C)C)c1c(C(F)(F)F)ccc(C)c1-c1ccc2c(c1)CCCO2.OB(O)c1ccncc1.

What is the InChIKey of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-pyridin-4-yl-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-pyridin-4-yl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;pyridin-4-ylboronic acid?

The InChIKey is BQXSKUGAHISIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO4.C27H26F3NO4.C24H27F3O4.C5H6BNO2/c1-27(2,3)36-25(26(33)34-4)24-21(28(29,30)31)9-8-20(17-11-13-32-14-12-17)23(24)19-7-10-22-18(16-19)6-5-15-35-22;1-26(2,3)35-24(25(32)33)23-20(27(28,29)30)8-7-19(16-10-12-31-13-11-16)22(23)18-6-9-21-17(15-18)5-4-14-34-21;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;8-6(9)5-1-3-7-4-2-5/h7-14,16,25H,5-6,15H2,1-4H3;6-13,15,24H,4-5,14H2,1-3H3,(H,32,33);8-11,13,21H,6-7,12H2,1-5H3;1-4,8-9H.

What are the key properties of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-pyridin-4-yl-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-pyridin-4-yl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;pyridin-4-ylboronic acid?

2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-pyridin-4-yl-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-pyridin-4-yl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;pyridin-4-ylboronic acid has a molecular weight of 1544.42 g/mol, XLogP of 18.29, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-pyridin-4-yl-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-pyridin-4-yl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;pyridin-4-ylboronic acid is sourced from PubChem (CID 157434431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).