4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenol;ethane;N-(2-fluorobenzene-6-id-1-yl)-N,2-dimethylpropanamide;yttrium

C26H27ClFN2O4Y- — CID 159544169

About 4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenol;ethane;N-(2-fluorobenzene-6-id-1-yl)-N,2-dimethylpropanamide;yttrium

4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenol;ethane;N-(2-fluorobenzene-6-id-1-yl)-N,2-dimethylpropanamide;yttrium (PubChem CID 159544169) has the molecular formula C26H27ClFN2O4Y- and a molecular weight of 574.87 g/mol. Its IUPAC name is 4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenol;ethane;N-(2-fluorobenzene-6-id-1-yl)-N,2-dimethylpropanamide;yttrium.

Molecular Properties

• Compound Name: 4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenol;ethane;N-(2-fluorobenzene-6-id-1-yl)-N,2-dimethylpropanamide;yttrium
• PubChem CID: 159544169
• Molecular Formula: C26H27ClFN2O4Y-
• Molecular Weight: 574.87 g/mol
• Exact Mass: 574.07
• IUPAC Name: 4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenol;ethane;N-(2-fluorobenzene-6-id-1-yl)-N,2-dimethylpropanamide;yttrium
• SMILES: CC.CC(C)C(=O)N(C)c1[c-]cccc1F.Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1.[Y]
• InChI: InChI=1S/C13H8ClNO3.C11H13FNO.C2H6.Y/c14-8-1-6-11-12(7-8)18-13(15-11)17-10-4-2-9(16)3-5-10;1-8(2)11(14)13(3)10-7-5-4-6-9(10)12;1-2;/h1-7,16H;4-6,8H,1-3H3;1-2H3;/q;-1
• InChIKey: CTDNPYCNVIQNSX-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 75.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.87
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenol;ethane;N-(2-fluorobenzene-6-id-1-yl)-N,2-dimethylpropanamide;yttrium?

The IUPAC name of 4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenol;ethane;N-(2-fluorobenzene-6-id-1-yl)-N,2-dimethylpropanamide;yttrium (CID 159544169) is 4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenol;ethane;N-(2-fluorobenzene-6-id-1-yl)-N,2-dimethylpropanamide;yttrium.

What is the SMILES notation for 4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenol;ethane;N-(2-fluorobenzene-6-id-1-yl)-N,2-dimethylpropanamide;yttrium?

The canonical SMILES for 4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenol;ethane;N-(2-fluorobenzene-6-id-1-yl)-N,2-dimethylpropanamide;yttrium is CC.CC(C)C(=O)N(C)c1[c-]cccc1F.Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1.[Y].

What is the InChIKey of 4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenol;ethane;N-(2-fluorobenzene-6-id-1-yl)-N,2-dimethylpropanamide;yttrium?

The InChIKey is CTDNPYCNVIQNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO3.C11H13FNO.C2H6.Y/c14-8-1-6-11-12(7-8)18-13(15-11)17-10-4-2-9(16)3-5-10;1-8(2)11(14)13(3)10-7-5-4-6-9(10)12;1-2;/h1-7,16H;4-6,8H,1-3H3;1-2H3;/q;-1;;.

What are the key properties of 4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenol;ethane;N-(2-fluorobenzene-6-id-1-yl)-N,2-dimethylpropanamide;yttrium?

4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenol;ethane;N-(2-fluorobenzene-6-id-1-yl)-N,2-dimethylpropanamide;yttrium has a molecular weight of 574.87 g/mol, XLogP of 7.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenol;ethane;N-(2-fluorobenzene-6-id-1-yl)-N,2-dimethylpropanamide;yttrium is sourced from PubChem (CID 159544169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).