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

C32H30FNO6 — CID 123736610

About methyl 2-[6-[[4-[2,6-dimethyl-4-(1,3-oxazol-2-ylmethoxy)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-(1,3-oxazol-2-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 123736610) has the molecular formula C32H30FNO6 and a molecular weight of 543.59 g/mol. Its IUPAC name is methyl 2-[6-[[4-[2,6-dimethyl-4-(1,3-oxazol-2-ylmethoxy)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-(1,3-oxazol-2-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 123736610
• Molecular Formula: C32H30FNO6
• Molecular Weight: 543.59 g/mol
• Exact Mass: 543.21
• IUPAC Name: methyl 2-[6-[[4-[2,6-dimethyl-4-(1,3-oxazol-2-ylmethoxy)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(OCc6ncco6)cc5C)ccc(F)c43)ccc21
• InChI: InChI=1S/C32H30FNO6/c1-18-12-22(38-17-29-34-10-11-37-29)13-19(2)31(18)24-6-8-26(33)32-25(24)7-9-27(32)40-21-4-5-23-20(14-30(35)36-3)16-39-28(23)15-21/h4-6,8,10-13,15,20,27H,7,9,14,16-17H2,1-3H3
• InChIKey: VLWFSHSLUHQMBX-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 80.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.59
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[4-[2,6-dimethyl-4-(1,3-oxazol-2-ylmethoxy)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-(1,3-oxazol-2-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 123736610) is methyl 2-[6-[[4-[2,6-dimethyl-4-(1,3-oxazol-2-ylmethoxy)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-(1,3-oxazol-2-ylmethoxy)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-(1,3-oxazol-2-ylmethoxy)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(OCc6ncco6)cc5C)ccc(F)c43)ccc21.

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

The InChIKey is VLWFSHSLUHQMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FNO6/c1-18-12-22(38-17-29-34-10-11-37-29)13-19(2)31(18)24-6-8-26(33)32-25(24)7-9-27(32)40-21-4-5-23-20(14-30(35)36-3)16-39-28(23)15-21/h4-6,8,10-13,15,20,27H,7,9,14,16-17H2,1-3H3.

What are the key properties of methyl 2-[6-[[4-[2,6-dimethyl-4-(1,3-oxazol-2-ylmethoxy)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-(1,3-oxazol-2-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 543.59 g/mol, XLogP of 6.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[[4-[2,6-dimethyl-4-(1,3-oxazol-2-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 123736610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).