methyl 2-[6-[[4-[2,6-dimethyl-4-(1-methylimidazol-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C32H31FN2O4 — CID 118864878

About methyl 2-[6-[[4-[2,6-dimethyl-4-(1-methylimidazol-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[6-[[4-[2,6-dimethyl-4-(1-methylimidazol-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 118864878) has the molecular formula C32H31FN2O4 and a molecular weight of 526.61 g/mol. Its IUPAC name is methyl 2-[6-[[4-[2,6-dimethyl-4-(1-methylimidazol-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-[[4-[2,6-dimethyl-4-(1-methylimidazol-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 118864878
• Molecular Formula: C32H31FN2O4
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.23
• IUPAC Name: methyl 2-[6-[[4-[2,6-dimethyl-4-(1-methylimidazol-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)CC1COc2cc(OC3CCc4c(-c5c(C)cc(-c6cn(C)cn6)cc5C)ccc(F)c43)ccc21
• InChI: InChI=1S/C32H31FN2O4/c1-18-11-20(27-15-35(3)17-34-27)12-19(2)31(18)24-7-9-26(33)32-25(24)8-10-28(32)39-22-5-6-23-21(13-30(36)37-4)16-38-29(23)14-22/h5-7,9,11-12,14-15,17,21,28H,8,10,13,16H2,1-4H3
• InChIKey: SVMJAMXHISTAQK-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 62.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[4-[2,6-dimethyl-4-(1-methylimidazol-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of methyl 2-[6-[[4-[2,6-dimethyl-4-(1-methylimidazol-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 118864878) is methyl 2-[6-[[4-[2,6-dimethyl-4-(1-methylimidazol-4-yl)phenyl]-7-fluoro-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-[2,6-dimethyl-4-(1-methylimidazol-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for methyl 2-[6-[[4-[2,6-dimethyl-4-(1-methylimidazol-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(OC3CCc4c(-c5c(C)cc(-c6cn(C)cn6)cc5C)ccc(F)c43)ccc21.

What is the InChIKey of methyl 2-[6-[[4-[2,6-dimethyl-4-(1-methylimidazol-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is SVMJAMXHISTAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN2O4/c1-18-11-20(27-15-35(3)17-34-27)12-19(2)31(18)24-7-9-26(33)32-25(24)8-10-28(32)39-22-5-6-23-21(13-30(36)37-4)16-38-29(23)14-22/h5-7,9,11-12,14-15,17,21,28H,8,10,13,16H2,1-4H3.

What are the key properties of methyl 2-[6-[[4-[2,6-dimethyl-4-(1-methylimidazol-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

methyl 2-[6-[[4-[2,6-dimethyl-4-(1-methylimidazol-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 526.61 g/mol, XLogP of 6.62, 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-[2,6-dimethyl-4-(1-methylimidazol-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 118864878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).