2-[(3S)-6-[[(1R)-4-(2,4-dicyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C27H19FN2O5 — CID 90174558

About 2-[(3S)-6-[[(1R)-4-(2,4-dicyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[(1R)-4-(2,4-dicyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 90174558) has the molecular formula C27H19FN2O5 and a molecular weight of 470.46 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-4-(2,4-dicyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-6-[[(1R)-4-(2,4-dicyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 90174558
• Molecular Formula: C27H19FN2O5
• Molecular Weight: 470.46 g/mol
• Exact Mass: 470.13
• IUPAC Name: 2-[(3S)-6-[[(1R)-4-(2,4-dicyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: N#Cc1ccc(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)O)c(C#N)c1
• InChI: InChI=1S/C27H19FN2O5/c28-21-5-8-23(35-22-6-1-15(12-29)9-16(22)13-30)20-4-7-24(27(20)21)34-18-2-3-19-17(10-26(31)32)14-33-25(19)11-18/h1-3,5-6,8-9,11,17,24H,4,7,10,14H2,(H,31,32)/t17-,24-/m1/s1
• InChIKey: JAKJGCXCNFBYJM-MZNJEOGPSA-N
• XLogP: 5.38
• TPSA: 112.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.46
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(1R)-4-(2,4-dicyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[(3S)-6-[[(1R)-4-(2,4-dicyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 90174558) is 2-[(3S)-6-[[(1R)-4-(2,4-dicyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S)-6-[[(1R)-4-(2,4-dicyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[(3S)-6-[[(1R)-4-(2,4-dicyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is N#Cc1ccc(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)O)c(C#N)c1.

What is the InChIKey of 2-[(3S)-6-[[(1R)-4-(2,4-dicyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is JAKJGCXCNFBYJM-MZNJEOGPSA-N. The full InChI is InChI=1S/C27H19FN2O5/c28-21-5-8-23(35-22-6-1-15(12-29)9-16(22)13-30)20-4-7-24(27(20)21)34-18-2-3-19-17(10-26(31)32)14-33-25(19)11-18/h1-3,5-6,8-9,11,17,24H,4,7,10,14H2,(H,31,32)/t17-,24-/m1/s1.

What are the key properties of 2-[(3S)-6-[[(1R)-4-(2,4-dicyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[(3S)-6-[[(1R)-4-(2,4-dicyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 470.46 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-6-[[(1R)-4-(2,4-dicyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 90174558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).