4-[(E)-2-[6-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline;hydrochloride

C30H30ClF6N3O3 — CID 24815823

About 4-[(E)-2-[6-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline;hydrochloride

4-[(E)-2-[6-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline;hydrochloride (PubChem CID 24815823) has the molecular formula C30H30ClF6N3O3 and a molecular weight of 630.03 g/mol. Its IUPAC name is 4-[(E)-2-[6-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline;hydrochloride.

Molecular Properties

• Compound Name: 4-[(E)-2-[6-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline;hydrochloride
• PubChem CID: 24815823
• Molecular Formula: C30H30ClF6N3O3
• Molecular Weight: 630.03 g/mol
• Exact Mass: 629.19
• IUPAC Name: 4-[(E)-2-[6-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline;hydrochloride
• SMILES: CN(C)c1ccc(/C=C/c2nc3ccc(OCCOCCNCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3o2)cc1.Cl
• InChI: InChI=1S/C30H29F6N3O3.ClH/c1-39(2)24-6-3-20(4-7-24)5-10-28-38-26-9-8-25(18-27(26)42-28)41-14-13-40-12-11-37-19-21-15-22(29(31,32)33)17-23(16-21)30(34,35)36;/h3-10,15-18,37H,11-14,19H2,1-2H3;1H/b10-5+
• InChIKey: GRYIOBAXHLIHJK-OAZHBLANSA-N
• XLogP: 7.71
• TPSA: 59.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.03
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[6-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline;hydrochloride?

The IUPAC name of 4-[(E)-2-[6-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline;hydrochloride (CID 24815823) is 4-[(E)-2-[6-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline;hydrochloride.

What is the SMILES notation for 4-[(E)-2-[6-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline;hydrochloride?

The canonical SMILES for 4-[(E)-2-[6-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline;hydrochloride is CN(C)c1ccc(/C=C/c2nc3ccc(OCCOCCNCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3o2)cc1.Cl.

What is the InChIKey of 4-[(E)-2-[6-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline;hydrochloride?

The InChIKey is GRYIOBAXHLIHJK-OAZHBLANSA-N. The full InChI is InChI=1S/C30H29F6N3O3.ClH/c1-39(2)24-6-3-20(4-7-24)5-10-28-38-26-9-8-25(18-27(26)42-28)41-14-13-40-12-11-37-19-21-15-22(29(31,32)33)17-23(16-21)30(34,35)36;/h3-10,15-18,37H,11-14,19H2,1-2H3;1H/b10-5+;.

What are the key properties of 4-[(E)-2-[6-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline;hydrochloride?

4-[(E)-2-[6-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline;hydrochloride has a molecular weight of 630.03 g/mol, XLogP of 7.71, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[6-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline;hydrochloride is sourced from PubChem (CID 24815823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).