4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline

C26H25FN2O2 — CID 25212068

IUPAC4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2ccc(-c3nc4cc(OCCCF)ccc4o3)cc2)cc1
InChIInChI=1S/C26H25FN2O2/c1-29(2)22-12-8-20(9-13-22)5-4-19-6-10-21(11-7-19)26-28-24-18-23(30-17-3-16-27)14-15-25(24)31-26/h4-15,18H,3,16-17H2,1-2H3/b5-4+
InChIKeyCQFHPHMITSPHGZ-SNAWJCMRSA-N
MW416.50 g/mol
LogP6.47
Rot. Bonds8

About 4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline

4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline (PubChem CID 25212068) has the molecular formula C26H25FN2O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is 4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
PubChem CID25212068
Molecular FormulaC26H25FN2O2
Molecular Weight416.50 g/mol
Exact Mass416.19
IUPAC Name4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2ccc(-c3nc4cc(OCCCF)ccc4o3)cc2)cc1
InChIInChI=1S/C26H25FN2O2/c1-29(2)22-12-8-20(9-13-22)5-4-19-6-10-21(11-7-19)26-28-24-18-23(30-17-3-16-27)14-15-25(24)31-26/h4-15,18H,3,16-17H2,1-2H3/b5-4+
InChIKeyCQFHPHMITSPHGZ-SNAWJCMRSA-N
XLogP6.47
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline (CID 25212068) is 4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C/c2ccc(-c3nc4cc(OCCCF)ccc4o3)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline?
The InChIKey is CQFHPHMITSPHGZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H25FN2O2/c1-29(2)22-12-8-20(9-13-22)5-4-19-6-10-21(11-7-19)26-28-24-18-23(30-17-3-16-27)14-15-25(24)31-26/h4-15,18H,3,16-17H2,1-2H3/b5-4+.
What are the key properties of 4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline?
4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline has a molecular weight of 416.50 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 25212068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).