methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C32H31F3N2O4 — CID 90097143

About methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 90097143) has the molecular formula C32H31F3N2O4 and a molecular weight of 564.60 g/mol. Its IUPAC name is methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 90097143
• Molecular Formula: C32H31F3N2O4
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.22
• IUPAC Name: methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: COC(=O)C(OC(C)(C)C)c1c(C(F)(F)F)ccc(-n2ccc(-c3ccccc3)n2)c1-c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C32H31F3N2O4/c1-31(2,3)41-29(30(38)39-4)28-23(32(33,34)35)13-14-25(37-17-16-24(36-37)20-9-6-5-7-10-20)27(28)22-12-15-26-21(19-22)11-8-18-40-26/h5-7,9-10,12-17,19,29H,8,11,18H2,1-4H3
• InChIKey: FBZZZTDLSYPEOU-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 62.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 90097143) is methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

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

The canonical SMILES for methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)C(OC(C)(C)C)c1c(C(F)(F)F)ccc(-n2ccc(-c3ccccc3)n2)c1-c1ccc2c(c1)CCCO2.

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

The InChIKey is FBZZZTDLSYPEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N2O4/c1-31(2,3)41-29(30(38)39-4)28-23(32(33,34)35)13-14-25(37-17-16-24(36-37)20-9-6-5-7-10-20)27(28)22-12-15-26-21(19-22)11-8-18-40-26/h5-7,9-10,12-17,19,29H,8,11,18H2,1-4H3.

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

methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 564.60 g/mol, XLogP of 7.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 90097143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).