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

C27H21BrFNO5 — CID 123610370

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

methyl 2-[6-[[4-(5-bromo-2-cyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 123610370) has the molecular formula C27H21BrFNO5 and a molecular weight of 538.37 g/mol. Its IUPAC name is methyl 2-[6-[[4-(5-bromo-2-cyanophenoxy)-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-(5-bromo-2-cyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 123610370
• Molecular Formula: C27H21BrFNO5
• Molecular Weight: 538.37 g/mol
• Exact Mass: 537.06
• IUPAC Name: methyl 2-[6-[[4-(5-bromo-2-cyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)CC1COc2cc(OC3CCc4c(Oc5cc(Br)ccc5C#N)ccc(F)c43)ccc21
• InChI: InChI=1S/C27H21BrFNO5/c1-32-26(31)10-16-14-33-25-12-18(4-5-19(16)25)34-23-8-6-20-22(9-7-21(29)27(20)23)35-24-11-17(28)3-2-15(24)13-30/h2-5,7,9,11-12,16,23H,6,8,10,14H2,1H3
• InChIKey: NPKKGHCDSNLFTO-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 77.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.37
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[4-(5-bromo-2-cyanophenoxy)-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-(5-bromo-2-cyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 123610370) is methyl 2-[6-[[4-(5-bromo-2-cyanophenoxy)-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-(5-bromo-2-cyanophenoxy)-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-(5-bromo-2-cyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(OC3CCc4c(Oc5cc(Br)ccc5C#N)ccc(F)c43)ccc21.

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

The InChIKey is NPKKGHCDSNLFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrFNO5/c1-32-26(31)10-16-14-33-25-12-18(4-5-19(16)25)34-23-8-6-20-22(9-7-21(29)27(20)23)35-24-11-17(28)3-2-15(24)13-30/h2-5,7,9,11-12,16,23H,6,8,10,14H2,1H3.

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

methyl 2-[6-[[4-(5-bromo-2-cyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 538.37 g/mol, XLogP of 6.36, 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-(5-bromo-2-cyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 123610370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).