5-[3-[1-[2-(diethylamino)ethoxyimino]-2,3-dihydroinden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C27H31N5O3 — CID 166761227

About 5-[3-[1-[2-(diethylamino)ethoxyimino]-2,3-dihydroinden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

5-[3-[1-[2-(diethylamino)ethoxyimino]-2,3-dihydroinden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 166761227) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 5-[3-[1-[2-(diethylamino)ethoxyimino]-2,3-dihydroinden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

• Compound Name: 5-[3-[1-[2-(diethylamino)ethoxyimino]-2,3-dihydroinden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
• PubChem CID: 166761227
• Molecular Formula: C27H31N5O3
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.24
• IUPAC Name: 5-[3-[1-[2-(diethylamino)ethoxyimino]-2,3-dihydroinden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
• SMILES: CCN(CC)CCON=C1CCc2c1cccc2-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
• InChI: InChI=1S/C27H31N5O3/c1-5-32(6-2)14-15-33-30-24-12-11-21-22(24)8-7-9-23(21)26-29-27(35-31-26)19-10-13-25(34-18(3)4)20(16-19)17-28/h7-10,13,16,18H,5-6,11-12,14-15H2,1-4H3
• InChIKey: BRIKGFLATYZOOH-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 96.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[2-(diethylamino)ethoxyimino]-2,3-dihydroinden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The IUPAC name of 5-[3-[1-[2-(diethylamino)ethoxyimino]-2,3-dihydroinden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 166761227) is 5-[3-[1-[2-(diethylamino)ethoxyimino]-2,3-dihydroinden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

What is the SMILES notation for 5-[3-[1-[2-(diethylamino)ethoxyimino]-2,3-dihydroinden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The canonical SMILES for 5-[3-[1-[2-(diethylamino)ethoxyimino]-2,3-dihydroinden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CCN(CC)CCON=C1CCc2c1cccc2-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1.

What is the InChIKey of 5-[3-[1-[2-(diethylamino)ethoxyimino]-2,3-dihydroinden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The InChIKey is BRIKGFLATYZOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-5-32(6-2)14-15-33-30-24-12-11-21-22(24)8-7-9-23(21)26-29-27(35-31-26)19-10-13-25(34-18(3)4)20(16-19)17-28/h7-10,13,16,18H,5-6,11-12,14-15H2,1-4H3.

What are the key properties of 5-[3-[1-[2-(diethylamino)ethoxyimino]-2,3-dihydroinden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

5-[3-[1-[2-(diethylamino)ethoxyimino]-2,3-dihydroinden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 473.58 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-[2-(diethylamino)ethoxyimino]-2,3-dihydroinden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 166761227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).