methyl 2-[6-[[(1R)-4-[4-(ethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C29H28FNO6 — CID 90199566

About methyl 2-[6-[[(1R)-4-[4-(ethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[6-[[(1R)-4-[4-(ethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 90199566) has the molecular formula C29H28FNO6 and a molecular weight of 505.54 g/mol. Its IUPAC name is methyl 2-[6-[[(1R)-4-[4-(ethylcarbamoyl)phenoxy]-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-[[(1R)-4-[4-(ethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 90199566
• Molecular Formula: C29H28FNO6
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.19
• IUPAC Name: methyl 2-[6-[[(1R)-4-[4-(ethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: CCNC(=O)c1ccc(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OCC3CC(=O)OC)cc1
• InChI: InChI=1S/C29H28FNO6/c1-3-31-29(33)17-4-6-19(7-5-17)36-24-13-11-23(30)28-22(24)10-12-25(28)37-20-8-9-21-18(14-27(32)34-2)16-35-26(21)15-20/h4-9,11,13,15,18,25H,3,10,12,14,16H2,1-2H3,(H,31,33)/t18?,25-/m1/s1
• InChIKey: HNMMMZXIACIPBI-IXXGTQFESA-N
• XLogP: 5.47
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[(1R)-4-[4-(ethylcarbamoyl)phenoxy]-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-[[(1R)-4-[4-(ethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 90199566) is methyl 2-[6-[[(1R)-4-[4-(ethylcarbamoyl)phenoxy]-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-[[(1R)-4-[4-(ethylcarbamoyl)phenoxy]-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-[[(1R)-4-[4-(ethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is CCNC(=O)c1ccc(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OCC3CC(=O)OC)cc1.

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

The InChIKey is HNMMMZXIACIPBI-IXXGTQFESA-N. The full InChI is InChI=1S/C29H28FNO6/c1-3-31-29(33)17-4-6-19(7-5-17)36-24-13-11-23(30)28-22(24)10-12-25(28)37-20-8-9-21-18(14-27(32)34-2)16-35-26(21)15-20/h4-9,11,13,15,18,25H,3,10,12,14,16H2,1-2H3,(H,31,33)/t18?,25-/m1/s1.

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

methyl 2-[6-[[(1R)-4-[4-(ethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 505.54 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[[(1R)-4-[4-(ethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 90199566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).