acetic acid;2-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-4-(4-hydroxy-4-methylpentyl)benzonitrile;3-methyl-2,3-dihydro-1-benzofuran-6-ol

C33H38FNO6 — CID 144638167

About acetic acid;2-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-4-(4-hydroxy-4-methylpentyl)benzonitrile;3-methyl-2,3-dihydro-1-benzofuran-6-ol

acetic acid;2-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-4-(4-hydroxy-4-methylpentyl)benzonitrile;3-methyl-2,3-dihydro-1-benzofuran-6-ol (PubChem CID 144638167) has the molecular formula C33H38FNO6 and a molecular weight of 563.67 g/mol. Its IUPAC name is acetic acid;2-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-4-(4-hydroxy-4-methylpentyl)benzonitrile;3-methyl-2,3-dihydro-1-benzofuran-6-ol.

Molecular Properties

• Compound Name: acetic acid;2-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-4-(4-hydroxy-4-methylpentyl)benzonitrile;3-methyl-2,3-dihydro-1-benzofuran-6-ol
• PubChem CID: 144638167
• Molecular Formula: C33H38FNO6
• Molecular Weight: 563.67 g/mol
• Exact Mass: 563.27
• IUPAC Name: acetic acid;2-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-4-(4-hydroxy-4-methylpentyl)benzonitrile;3-methyl-2,3-dihydro-1-benzofuran-6-ol
• SMILES: CC(=O)O.CC(C)(O)CCCc1ccc(C#N)c(Oc2ccc(F)c3c2CCC3)c1.CC1COc2cc(O)ccc21
• InChI: InChI=1S/C22H24FNO2.C9H10O2.C2H4O2/c1-22(2,25)12-4-5-15-8-9-16(14-24)21(13-15)26-20-11-10-19(23)17-6-3-7-18(17)20;1-6-5-11-9-4-7(10)2-3-8(6)9;1-2(3)4/h8-11,13,25H,3-7,12H2,1-2H3;2-4,6,10H,5H2,1H3;1H3,(H,3,4)
• InChIKey: OYZBOKZNEJPUGI-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 120.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.67
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-4-(4-hydroxy-4-methylpentyl)benzonitrile;3-methyl-2,3-dihydro-1-benzofuran-6-ol?

The IUPAC name of acetic acid;2-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-4-(4-hydroxy-4-methylpentyl)benzonitrile;3-methyl-2,3-dihydro-1-benzofuran-6-ol (CID 144638167) is acetic acid;2-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-4-(4-hydroxy-4-methylpentyl)benzonitrile;3-methyl-2,3-dihydro-1-benzofuran-6-ol.

What is the SMILES notation for acetic acid;2-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-4-(4-hydroxy-4-methylpentyl)benzonitrile;3-methyl-2,3-dihydro-1-benzofuran-6-ol?

The canonical SMILES for acetic acid;2-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-4-(4-hydroxy-4-methylpentyl)benzonitrile;3-methyl-2,3-dihydro-1-benzofuran-6-ol is CC(=O)O.CC(C)(O)CCCc1ccc(C#N)c(Oc2ccc(F)c3c2CCC3)c1.CC1COc2cc(O)ccc21.

What is the InChIKey of acetic acid;2-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-4-(4-hydroxy-4-methylpentyl)benzonitrile;3-methyl-2,3-dihydro-1-benzofuran-6-ol?

The InChIKey is OYZBOKZNEJPUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO2.C9H10O2.C2H4O2/c1-22(2,25)12-4-5-15-8-9-16(14-24)21(13-15)26-20-11-10-19(23)17-6-3-7-18(17)20;1-6-5-11-9-4-7(10)2-3-8(6)9;1-2(3)4/h8-11,13,25H,3-7,12H2,1-2H3;2-4,6,10H,5H2,1H3;1H3,(H,3,4).

What are the key properties of acetic acid;2-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-4-(4-hydroxy-4-methylpentyl)benzonitrile;3-methyl-2,3-dihydro-1-benzofuran-6-ol?

acetic acid;2-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-4-(4-hydroxy-4-methylpentyl)benzonitrile;3-methyl-2,3-dihydro-1-benzofuran-6-ol has a molecular weight of 563.67 g/mol, XLogP of 7.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-4-(4-hydroxy-4-methylpentyl)benzonitrile;3-methyl-2,3-dihydro-1-benzofuran-6-ol is sourced from PubChem (CID 144638167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).