4-[[4-[4-(1-methyltetrazol-5-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole

C25H24F3N5O3 — CID 11540582

IUPAC4-[[4-[4-(1-methyltetrazol-5-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
SMILESCn1nnnc1CCCCc1ccc(OCc2coc(/C=C/c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C25H24F3N5O3/c1-33-23(30-31-32-33)5-3-2-4-18-6-11-21(12-7-18)34-16-20-17-35-24(29-20)15-10-19-8-13-22(14-9-19)36-25(26,27)28/h6-15,17H,2-5,16H2,1H3/b15-10+
InChIKeyWWBMMIIVQNTEHH-XNTDXEJSSA-N
MW499.49 g/mol
LogP5.41
Rot. Bonds11

About 4-[[4-[4-(1-methyltetrazol-5-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole

4-[[4-[4-(1-methyltetrazol-5-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole (PubChem CID 11540582) has the molecular formula C25H24F3N5O3 and a molecular weight of 499.49 g/mol. Its IUPAC name is 4-[[4-[4-(1-methyltetrazol-5-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-[4-(1-methyltetrazol-5-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
PubChem CID11540582
Molecular FormulaC25H24F3N5O3
Molecular Weight499.49 g/mol
Exact Mass499.18
IUPAC Name4-[[4-[4-(1-methyltetrazol-5-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
SMILESCn1nnnc1CCCCc1ccc(OCc2coc(/C=C/c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C25H24F3N5O3/c1-33-23(30-31-32-33)5-3-2-4-18-6-11-21(12-7-18)34-16-20-17-35-24(29-20)15-10-19-8-13-22(14-9-19)36-25(26,27)28/h6-15,17H,2-5,16H2,1H3/b15-10+
InChIKeyWWBMMIIVQNTEHH-XNTDXEJSSA-N
XLogP5.41
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.49
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(1-methyltetrazol-5-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole?
The IUPAC name of 4-[[4-[4-(1-methyltetrazol-5-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole (CID 11540582) is 4-[[4-[4-(1-methyltetrazol-5-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole.
What is the SMILES notation for 4-[[4-[4-(1-methyltetrazol-5-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole?
The canonical SMILES for 4-[[4-[4-(1-methyltetrazol-5-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole is Cn1nnnc1CCCCc1ccc(OCc2coc(/C=C/c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 4-[[4-[4-(1-methyltetrazol-5-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole?
The InChIKey is WWBMMIIVQNTEHH-XNTDXEJSSA-N. The full InChI is InChI=1S/C25H24F3N5O3/c1-33-23(30-31-32-33)5-3-2-4-18-6-11-21(12-7-18)34-16-20-17-35-24(29-20)15-10-19-8-13-22(14-9-19)36-25(26,27)28/h6-15,17H,2-5,16H2,1H3/b15-10+.
What are the key properties of 4-[[4-[4-(1-methyltetrazol-5-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole?
4-[[4-[4-(1-methyltetrazol-5-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole has a molecular weight of 499.49 g/mol, XLogP of 5.41, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(1-methyltetrazol-5-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole is sourced from PubChem (CID 11540582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).