6-butoxy-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;tert-butyl 2-[2-(formamidomethyl)phenyl]acetate;ethane

C31H43F3N2O5 — CID 142247338

About 6-butoxy-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;tert-butyl 2-[2-(formamidomethyl)phenyl]acetate;ethane

6-butoxy-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;tert-butyl 2-[2-(formamidomethyl)phenyl]acetate;ethane (PubChem CID 142247338) has the molecular formula C31H43F3N2O5 and a molecular weight of 580.69 g/mol. Its IUPAC name is 6-butoxy-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;tert-butyl 2-[2-(formamidomethyl)phenyl]acetate;ethane.

Molecular Properties

• Compound Name: 6-butoxy-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;tert-butyl 2-[2-(formamidomethyl)phenyl]acetate;ethane
• PubChem CID: 142247338
• Molecular Formula: C31H43F3N2O5
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.31
• IUPAC Name: 6-butoxy-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;tert-butyl 2-[2-(formamidomethyl)phenyl]acetate;ethane
• SMILES: CC.CC(C)(C)OC(=O)Cc1ccccc1CNC=O.CCCCOc1ccc2c(C(F)(F)F)noc2c1CCC
• InChI: InChI=1S/C15H18F3NO2.C14H19NO3.C2H6/c1-3-5-9-20-12-8-7-11-13(10(12)6-4-2)21-19-14(11)15(16,17)18;1-14(2,3)18-13(17)8-11-6-4-5-7-12(11)9-15-10-16;1-2/h7-8H,3-6,9H2,1-2H3;4-7,10H,8-9H2,1-3H3,(H,15,16);1-2H3
• InChIKey: LYALUMUINMTUEB-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;tert-butyl 2-[2-(formamidomethyl)phenyl]acetate;ethane?

The IUPAC name of 6-butoxy-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;tert-butyl 2-[2-(formamidomethyl)phenyl]acetate;ethane (CID 142247338) is 6-butoxy-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;tert-butyl 2-[2-(formamidomethyl)phenyl]acetate;ethane.

What is the SMILES notation for 6-butoxy-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;tert-butyl 2-[2-(formamidomethyl)phenyl]acetate;ethane?

The canonical SMILES for 6-butoxy-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;tert-butyl 2-[2-(formamidomethyl)phenyl]acetate;ethane is CC.CC(C)(C)OC(=O)Cc1ccccc1CNC=O.CCCCOc1ccc2c(C(F)(F)F)noc2c1CCC.

What is the InChIKey of 6-butoxy-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;tert-butyl 2-[2-(formamidomethyl)phenyl]acetate;ethane?

The InChIKey is LYALUMUINMTUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2.C14H19NO3.C2H6/c1-3-5-9-20-12-8-7-11-13(10(12)6-4-2)21-19-14(11)15(16,17)18;1-14(2,3)18-13(17)8-11-6-4-5-7-12(11)9-15-10-16;1-2/h7-8H,3-6,9H2,1-2H3;4-7,10H,8-9H2,1-3H3,(H,15,16);1-2H3.

What are the key properties of 6-butoxy-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;tert-butyl 2-[2-(formamidomethyl)phenyl]acetate;ethane?

6-butoxy-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;tert-butyl 2-[2-(formamidomethyl)phenyl]acetate;ethane has a molecular weight of 580.69 g/mol, XLogP of 7.82, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butoxy-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;tert-butyl 2-[2-(formamidomethyl)phenyl]acetate;ethane is sourced from PubChem (CID 142247338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).