methyl 2-[6-[[7-fluoro-4-[4-(5-methoxy-2-pyridinyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C34H32FNO5 — CID 118864877

About methyl 2-[6-[[7-fluoro-4-[4-(5-methoxy-2-pyridinyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[6-[[7-fluoro-4-[4-(5-methoxy-2-pyridinyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 118864877) has the molecular formula C34H32FNO5 and a molecular weight of 553.63 g/mol. Its IUPAC name is methyl 2-[6-[[7-fluoro-4-[4-(5-methoxy-2-pyridinyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-[[7-fluoro-4-[4-(5-methoxy-2-pyridinyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 118864877
• Molecular Formula: C34H32FNO5
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.23
• IUPAC Name: methyl 2-[6-[[7-fluoro-4-[4-(5-methoxy-2-pyridinyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)CC1COc2cc(OC3CCc4c(-c5c(C)cc(-c6ccc(OC)cn6)cc5C)ccc(F)c43)ccc21
• InChI: InChI=1S/C34H32FNO5/c1-19-13-21(29-11-6-24(38-3)17-36-29)14-20(2)33(19)26-8-10-28(35)34-27(26)9-12-30(34)41-23-5-7-25-22(15-32(37)39-4)18-40-31(25)16-23/h5-8,10-11,13-14,16-17,22,30H,9,12,15,18H2,1-4H3
• InChIKey: FBFXCRVFHBVUPV-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 66.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[7-fluoro-4-[4-(5-methoxy-2-pyridinyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of methyl 2-[6-[[7-fluoro-4-[4-(5-methoxy-2-pyridinyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 118864877) is methyl 2-[6-[[7-fluoro-4-[4-(5-methoxy-2-pyridinyl)-2,6-dimethylphenyl]-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-[[7-fluoro-4-[4-(5-methoxy-2-pyridinyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for methyl 2-[6-[[7-fluoro-4-[4-(5-methoxy-2-pyridinyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(OC3CCc4c(-c5c(C)cc(-c6ccc(OC)cn6)cc5C)ccc(F)c43)ccc21.

What is the InChIKey of methyl 2-[6-[[7-fluoro-4-[4-(5-methoxy-2-pyridinyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is FBFXCRVFHBVUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FNO5/c1-19-13-21(29-11-6-24(38-3)17-36-29)14-20(2)33(19)26-8-10-28(35)34-27(26)9-12-30(34)41-23-5-7-25-22(15-32(37)39-4)18-40-31(25)16-23/h5-8,10-11,13-14,16-17,22,30H,9,12,15,18H2,1-4H3.

What are the key properties of methyl 2-[6-[[7-fluoro-4-[4-(5-methoxy-2-pyridinyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

methyl 2-[6-[[7-fluoro-4-[4-(5-methoxy-2-pyridinyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 553.63 g/mol, XLogP of 7.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[[7-fluoro-4-[4-(5-methoxy-2-pyridinyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 118864877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).