methyl 2-[6-[[4-[(2-cyanophenyl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C29H24F3NO4 — CID 123838826

About methyl 2-[6-[[4-[(2-cyanophenyl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[6-[[4-[(2-cyanophenyl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 123838826) has the molecular formula C29H24F3NO4 and a molecular weight of 507.51 g/mol. Its IUPAC name is methyl 2-[6-[[4-[(2-cyanophenyl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-[[4-[(2-cyanophenyl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 123838826
• Molecular Formula: C29H24F3NO4
• Molecular Weight: 507.51 g/mol
• Exact Mass: 507.17
• IUPAC Name: methyl 2-[6-[[4-[(2-cyanophenyl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)CC1COc2cc(OC3CCc4c3ccc(C(F)(F)F)c4Cc3ccccc3C#N)ccc21
• InChI: InChI=1S/C29H24F3NO4/c1-35-28(34)13-19-16-36-27-14-20(6-7-21(19)27)37-26-11-9-22-23(26)8-10-25(29(30,31)32)24(22)12-17-4-2-3-5-18(17)15-33/h2-8,10,14,19,26H,9,11-13,16H2,1H3
• InChIKey: XAGVLRNMLIRWHL-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 68.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.51
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[4-[(2-cyanophenyl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of methyl 2-[6-[[4-[(2-cyanophenyl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 123838826) is methyl 2-[6-[[4-[(2-cyanophenyl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for methyl 2-[6-[[4-[(2-cyanophenyl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for methyl 2-[6-[[4-[(2-cyanophenyl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(OC3CCc4c3ccc(C(F)(F)F)c4Cc3ccccc3C#N)ccc21.

What is the InChIKey of methyl 2-[6-[[4-[(2-cyanophenyl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is XAGVLRNMLIRWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3NO4/c1-35-28(34)13-19-16-36-27-14-20(6-7-21(19)27)37-26-11-9-22-23(26)8-10-25(29(30,31)32)24(22)12-17-4-2-3-5-18(17)15-33/h2-8,10,14,19,26H,9,11-13,16H2,1H3.

What are the key properties of methyl 2-[6-[[4-[(2-cyanophenyl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

methyl 2-[6-[[4-[(2-cyanophenyl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 507.51 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[[4-[(2-cyanophenyl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 123838826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).