bicyclo[2.2.0]hexa-1,3,5-triene;3-[[2-[2-ethyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid

C26H23F3N2O3 — CID 174493710

About bicyclo[2.2.0]hexa-1,3,5-triene;3-[[2-[2-ethyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid

bicyclo[2.2.0]hexa-1,3,5-triene;3-[[2-[2-ethyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid (PubChem CID 174493710) has the molecular formula C26H23F3N2O3 and a molecular weight of 468.48 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;3-[[2-[2-ethyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid.

Molecular Properties

• Compound Name: bicyclo[2.2.0]hexa-1,3,5-triene;3-[[2-[2-ethyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid
• PubChem CID: 174493710
• Molecular Formula: C26H23F3N2O3
• Molecular Weight: 468.48 g/mol
• Exact Mass: 468.17
• IUPAC Name: bicyclo[2.2.0]hexa-1,3,5-triene;3-[[2-[2-ethyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid
• SMILES: CCc1c(-c2nc3ccc(CNCCC(=O)O)cc3o2)cccc1C(F)(F)F.c1cc2ccc1-2
• InChI: InChI=1S/C20H19F3N2O3.C6H4/c1-2-13-14(4-3-5-15(13)20(21,22)23)19-25-16-7-6-12(10-17(16)28-19)11-24-9-8-18(26)27;1-2-6-4-3-5(1)6/h3-7,10,24H,2,8-9,11H2,1H3,(H,26,27);1-4H
• InChIKey: UHIAOZYGLOFVPC-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 75.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.48
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;3-[[2-[2-ethyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid?

The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;3-[[2-[2-ethyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid (CID 174493710) is bicyclo[2.2.0]hexa-1,3,5-triene;3-[[2-[2-ethyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid.

What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;3-[[2-[2-ethyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid?

The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;3-[[2-[2-ethyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid is CCc1c(-c2nc3ccc(CNCCC(=O)O)cc3o2)cccc1C(F)(F)F.c1cc2ccc1-2.

What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;3-[[2-[2-ethyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid?

The InChIKey is UHIAOZYGLOFVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3.C6H4/c1-2-13-14(4-3-5-15(13)20(21,22)23)19-25-16-7-6-12(10-17(16)28-19)11-24-9-8-18(26)27;1-2-6-4-3-5(1)6/h3-7,10,24H,2,8-9,11H2,1H3,(H,26,27);1-4H.

What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;3-[[2-[2-ethyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid?

bicyclo[2.2.0]hexa-1,3,5-triene;3-[[2-[2-ethyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid has a molecular weight of 468.48 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bicyclo[2.2.0]hexa-1,3,5-triene;3-[[2-[2-ethyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid is sourced from PubChem (CID 174493710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).