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

C31H25F3N2O4 — CID 123888872

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

methyl 2-[6-[[4-(4-pyrimidin-5-ylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 123888872) has the molecular formula C31H25F3N2O4 and a molecular weight of 546.55 g/mol. Its IUPAC name is methyl 2-[6-[[4-(4-pyrimidin-5-ylphenyl)-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-(4-pyrimidin-5-ylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 123888872
• Molecular Formula: C31H25F3N2O4
• Molecular Weight: 546.55 g/mol
• Exact Mass: 546.18
• IUPAC Name: methyl 2-[6-[[4-(4-pyrimidin-5-ylphenyl)-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)c4-c3ccc(-c4cncnc4)cc3)ccc21
• InChI: InChI=1S/C31H25F3N2O4/c1-38-29(37)12-20-16-39-28-13-22(6-7-23(20)28)40-27-11-9-25-24(27)8-10-26(31(32,33)34)30(25)19-4-2-18(3-5-19)21-14-35-17-36-15-21/h2-8,10,13-15,17,20,27H,9,11-12,16H2,1H3
• InChIKey: YZMPAVDXXJUKCI-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 70.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.55
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[4-(4-pyrimidin-5-ylphenyl)-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-(4-pyrimidin-5-ylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 123888872) is methyl 2-[6-[[4-(4-pyrimidin-5-ylphenyl)-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-(4-pyrimidin-5-ylphenyl)-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-(4-pyrimidin-5-ylphenyl)-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)c4-c3ccc(-c4cncnc4)cc3)ccc21.

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

The InChIKey is YZMPAVDXXJUKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N2O4/c1-38-29(37)12-20-16-39-28-13-22(6-7-23(20)28)40-27-11-9-25-24(27)8-10-26(31(32,33)34)30(25)19-4-2-18(3-5-19)21-14-35-17-36-15-21/h2-8,10,13-15,17,20,27H,9,11-12,16H2,1H3.

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

methyl 2-[6-[[4-(4-pyrimidin-5-ylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 546.55 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[[4-(4-pyrimidin-5-ylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 123888872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).