2-[6-[[4-[4-(2-cyanopropan-2-yloxy)-2,6-dimethylphenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C31H30FNO5 — CID 123887798

About 2-[6-[[4-[4-(2-cyanopropan-2-yloxy)-2,6-dimethylphenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[4-[4-(2-cyanopropan-2-yloxy)-2,6-dimethylphenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 123887798) has the molecular formula C31H30FNO5 and a molecular weight of 515.58 g/mol. Its IUPAC name is 2-[6-[[4-[4-(2-cyanopropan-2-yloxy)-2,6-dimethylphenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[4-[4-(2-cyanopropan-2-yloxy)-2,6-dimethylphenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 123887798
• Molecular Formula: C31H30FNO5
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.21
• IUPAC Name: 2-[6-[[4-[4-(2-cyanopropan-2-yloxy)-2,6-dimethylphenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: Cc1cc(OC(C)(C)C#N)cc(C)c1-c1ccc(F)c2c1CCC2Oc1ccc2c(c1)OCC2CC(=O)O
• InChI: InChI=1S/C31H30FNO5/c1-17-11-21(38-31(3,4)16-33)12-18(2)29(17)23-7-9-25(32)30-24(23)8-10-26(30)37-20-5-6-22-19(13-28(34)35)15-36-27(22)14-20/h5-7,9,11-12,14,19,26H,8,10,13,15H2,1-4H3,(H,34,35)
• InChIKey: KEJXOEFKTMTUEP-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 88.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[6-[[4-[4-(2-cyanopropan-2-yloxy)-2,6-dimethylphenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 123887798) is 2-[6-[[4-[4-(2-cyanopropan-2-yloxy)-2,6-dimethylphenyl]-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-[6-[[4-[4-(2-cyanopropan-2-yloxy)-2,6-dimethylphenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[6-[[4-[4-(2-cyanopropan-2-yloxy)-2,6-dimethylphenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(OC(C)(C)C#N)cc(C)c1-c1ccc(F)c2c1CCC2Oc1ccc2c(c1)OCC2CC(=O)O.

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

The InChIKey is KEJXOEFKTMTUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FNO5/c1-17-11-21(38-31(3,4)16-33)12-18(2)29(17)23-7-9-25(32)30-24(23)8-10-26(30)37-20-5-6-22-19(13-28(34)35)15-36-27(22)14-20/h5-7,9,11-12,14,19,26H,8,10,13,15H2,1-4H3,(H,34,35).

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

2-[6-[[4-[4-(2-cyanopropan-2-yloxy)-2,6-dimethylphenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 515.58 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-[4-(2-cyanopropan-2-yloxy)-2,6-dimethylphenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 123887798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).