4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline

C25H23FN2O2 — CID 25211868

IUPAC4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline
SMILESCNc1ccc(/C=C/c2ccc(-c3nc4ccc(OCCCF)cc4o3)cc2)cc1
InChIInChI=1S/C25H23FN2O2/c1-27-21-11-7-19(8-12-21)4-3-18-5-9-20(10-6-18)25-28-23-14-13-22(17-24(23)30-25)29-16-2-15-26/h3-14,17,27H,2,15-16H2,1H3/b4-3+
InChIKeySGABBELFHUGQNZ-ONEGZZNKSA-N
MW402.47 g/mol
LogP6.45
Rot. Bonds8

About 4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline

4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline (PubChem CID 25211868) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline.

Molecular Properties

Compound Name4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline
PubChem CID25211868
Molecular FormulaC25H23FN2O2
Molecular Weight402.47 g/mol
Exact Mass402.17
IUPAC Name4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline
SMILESCNc1ccc(/C=C/c2ccc(-c3nc4ccc(OCCCF)cc4o3)cc2)cc1
InChIInChI=1S/C25H23FN2O2/c1-27-21-11-7-19(8-12-21)4-3-18-5-9-20(10-6-18)25-28-23-14-13-22(17-24(23)30-25)29-16-2-15-26/h3-14,17,27H,2,15-16H2,1H3/b4-3+
InChIKeySGABBELFHUGQNZ-ONEGZZNKSA-N
XLogP6.45
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline 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-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline?
The IUPAC name of 4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline (CID 25211868) is 4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline.
What is the SMILES notation for 4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline?
The canonical SMILES for 4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline is CNc1ccc(/C=C/c2ccc(-c3nc4ccc(OCCCF)cc4o3)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline?
The InChIKey is SGABBELFHUGQNZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H23FN2O2/c1-27-21-11-7-19(8-12-21)4-3-18-5-9-20(10-6-18)25-28-23-14-13-22(17-24(23)30-25)29-16-2-15-26/h3-14,17,27H,2,15-16H2,1H3/b4-3+.
What are the key properties of 4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline?
4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline has a molecular weight of 402.47 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline is sourced from PubChem (CID 25211868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).