methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate;bis(methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate);methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-oxoacetate

C100H98F12N8O16 — CID 158159676

About methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate;bis(methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate);methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-oxoacetate

methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate;bis(methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate);methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-oxoacetate (PubChem CID 158159676) has the molecular formula C100H98F12N8O16 and a molecular weight of 1895.90 g/mol. Its IUPAC name is methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate;bis(methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate);methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-oxoacetate.

Molecular Properties

• Compound Name: methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate;bis(methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate);methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-oxoacetate
• PubChem CID: 158159676
• Molecular Formula: C100H98F12N8O16
• Molecular Weight: 1895.90 g/mol
• Exact Mass: 1894.69
• IUPAC Name: methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate;bis(methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate);methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-oxoacetate
• SMILES: COC(=O)C(=O)c1c(C(F)(F)F)ccc(-n2ccc(C)n2)c1-c1ccc2c(c1)CCCO2.COC(=O)C(O)c1c(C(F)(F)F)ccc(-n2ccc(C)n2)c1-c1ccc2c(c1)CCCO2.COC(=O)C(OC(C)(C)C)c1c(C(F)(F)F)ccc(-n2ccc(C)n2)c1-c1ccc2c(c1)CCCO2.COC(=O)C(OC(C)(C)C)c1c(C(F)(F)F)ccc(-n2ccc(C)n2)c1-c1ccc2c(c1)CCCO2
• InChI: InChI=1S/2C27H29F3N2O4.C23H21F3N2O4.C23H19F3N2O4/c2*1-16-12-13-32(31-16)20-10-9-19(27(28,29)30)23(24(25(33)34-5)36-26(2,3)4)22(20)18-8-11-21-17(15-18)7-6-14-35-21;2*1-13-9-10-28(27-13)17-7-6-16(23(24,25)26)20(21(29)22(30)31-2)19(17)15-5-8-18-14(12-15)4-3-11-32-18/h2*8-13,15,24H,6-7,14H2,1-5H3;5-10,12,21,29H,3-4,11H2,1-2H3;5-10,12H,3-4,11H2,1-2H3
• InChIKey: FWCROHLAAGOTAM-UHFFFAOYSA-N
• XLogP: 21.39
• TPSA: 269.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1895.90
LogP ≤ 5	21.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate;bis(methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate);methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-oxoacetate?

The IUPAC name of methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate;bis(methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate);methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-oxoacetate (CID 158159676) is methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate;bis(methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate);methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-oxoacetate.

What is the SMILES notation for methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate;bis(methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate);methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-oxoacetate?

The canonical SMILES for methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate;bis(methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate);methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-oxoacetate is COC(=O)C(=O)c1c(C(F)(F)F)ccc(-n2ccc(C)n2)c1-c1ccc2c(c1)CCCO2.COC(=O)C(O)c1c(C(F)(F)F)ccc(-n2ccc(C)n2)c1-c1ccc2c(c1)CCCO2.COC(=O)C(OC(C)(C)C)c1c(C(F)(F)F)ccc(-n2ccc(C)n2)c1-c1ccc2c(c1)CCCO2.COC(=O)C(OC(C)(C)C)c1c(C(F)(F)F)ccc(-n2ccc(C)n2)c1-c1ccc2c(c1)CCCO2.

What is the InChIKey of methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate;bis(methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate);methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-oxoacetate?

The InChIKey is FWCROHLAAGOTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H29F3N2O4.C23H21F3N2O4.C23H19F3N2O4/c2*1-16-12-13-32(31-16)20-10-9-19(27(28,29)30)23(24(25(33)34-5)36-26(2,3)4)22(20)18-8-11-21-17(15-18)7-6-14-35-21;2*1-13-9-10-28(27-13)17-7-6-16(23(24,25)26)20(21(29)22(30)31-2)19(17)15-5-8-18-14(12-15)4-3-11-32-18/h2*8-13,15,24H,6-7,14H2,1-5H3;5-10,12,21,29H,3-4,11H2,1-2H3;5-10,12H,3-4,11H2,1-2H3.

What are the key properties of methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate;bis(methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate);methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-oxoacetate?

methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate;bis(methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate);methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-oxoacetate has a molecular weight of 1895.90 g/mol, XLogP of 21.39, 18 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate;bis(methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate);methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-oxoacetate is sourced from PubChem (CID 158159676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).