4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-(oxolan-3-yloxy)benzonitrile;3-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)propanal;methanol

C32H34FNO7 — CID 144638104

About 4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-(oxolan-3-yloxy)benzonitrile;3-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)propanal;methanol

4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-(oxolan-3-yloxy)benzonitrile;3-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)propanal;methanol (PubChem CID 144638104) has the molecular formula C32H34FNO7 and a molecular weight of 563.62 g/mol. Its IUPAC name is 4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-(oxolan-3-yloxy)benzonitrile;3-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)propanal;methanol.

Molecular Properties

• Compound Name: 4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-(oxolan-3-yloxy)benzonitrile;3-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)propanal;methanol
• PubChem CID: 144638104
• Molecular Formula: C32H34FNO7
• Molecular Weight: 563.62 g/mol
• Exact Mass: 563.23
• IUPAC Name: 4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-(oxolan-3-yloxy)benzonitrile;3-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)propanal;methanol
• SMILES: CO.N#Cc1ccc(Oc2ccc(F)c3c2CCC3)cc1OC1CCOC1.O=CCCC1COc2cc(O)ccc21
• InChI: InChI=1S/C20H18FNO3.C11H12O3.CH4O/c21-18-6-7-19(17-3-1-2-16(17)18)24-14-5-4-13(11-22)20(10-14)25-15-8-9-23-12-15;12-5-1-2-8-7-14-11-6-9(13)3-4-10(8)11;1-2/h4-7,10,15H,1-3,8-9,12H2;3-6,8,13H,1-2,7H2;2H,1H3
• InChIKey: WQRVSMXREMTMGC-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 118.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.62
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-(oxolan-3-yloxy)benzonitrile;3-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)propanal;methanol?

The IUPAC name of 4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-(oxolan-3-yloxy)benzonitrile;3-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)propanal;methanol (CID 144638104) is 4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-(oxolan-3-yloxy)benzonitrile;3-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)propanal;methanol.

What is the SMILES notation for 4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-(oxolan-3-yloxy)benzonitrile;3-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)propanal;methanol?

The canonical SMILES for 4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-(oxolan-3-yloxy)benzonitrile;3-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)propanal;methanol is CO.N#Cc1ccc(Oc2ccc(F)c3c2CCC3)cc1OC1CCOC1.O=CCCC1COc2cc(O)ccc21.

What is the InChIKey of 4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-(oxolan-3-yloxy)benzonitrile;3-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)propanal;methanol?

The InChIKey is WQRVSMXREMTMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO3.C11H12O3.CH4O/c21-18-6-7-19(17-3-1-2-16(17)18)24-14-5-4-13(11-22)20(10-14)25-15-8-9-23-12-15;12-5-1-2-8-7-14-11-6-9(13)3-4-10(8)11;1-2/h4-7,10,15H,1-3,8-9,12H2;3-6,8,13H,1-2,7H2;2H,1H3.

What are the key properties of 4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-(oxolan-3-yloxy)benzonitrile;3-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)propanal;methanol?

4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-(oxolan-3-yloxy)benzonitrile;3-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)propanal;methanol has a molecular weight of 563.62 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-(oxolan-3-yloxy)benzonitrile;3-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)propanal;methanol is sourced from PubChem (CID 144638104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).