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

C25H23FN2O2 — CID 25211867

IUPAC4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline
SMILESCNc1ccc(/C=C/c2ccc(-c3nc4cc(OCCCF)ccc4o3)cc2)cc1
InChIInChI=1S/C25H23FN2O2/c1-27-21-11-7-19(8-12-21)4-3-18-5-9-20(10-6-18)25-28-23-17-22(29-16-2-15-26)13-14-24(23)30-25/h3-14,17,27H,2,15-16H2,1H3/b4-3+
InChIKeyKSCPKRJFZJXTRM-ONEGZZNKSA-N
MW402.47 g/mol
LogP6.45
Rot. Bonds8

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

4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline (PubChem CID 25211867) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline.

Molecular Properties

Compound Name4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline
PubChem CID25211867
Molecular FormulaC25H23FN2O2
Molecular Weight402.47 g/mol
Exact Mass402.17
IUPAC Name4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline
SMILESCNc1ccc(/C=C/c2ccc(-c3nc4cc(OCCCF)ccc4o3)cc2)cc1
InChIInChI=1S/C25H23FN2O2/c1-27-21-11-7-19(8-12-21)4-3-18-5-9-20(10-6-18)25-28-23-17-22(29-16-2-15-26)13-14-24(23)30-25/h3-14,17,27H,2,15-16H2,1H3/b4-3+
InChIKeyKSCPKRJFZJXTRM-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'}

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Related Compounds

BI 99179
CID 51346964
Benzenamine, 4-(2-benzoxazolyl)-
CID 88733
2-p-Tolylbenzoxazole
CID 70039
2H-1-Benzopyran-2-one, 3-(2-benzoxazolyl)-7-(diethylamino)-
CID 118870
4,4'-Bis(2-benzoxazolyl)stilbene
CID 73744
2-(4-Biphenyl)-6-phenylbenzoxazole
CID 86930
4-(5-Methyl-1,3-benzoxazol-2-YL)phenylamine
CID 350189
3-((7-Methyl-Benzoxazol-2-ylmethyl)amino)-5-ethyl-6-methlpyridin-2(1H)-one
CID 453443
2-(3-Fluoro-4-hydroxy-phenyl)-benzooxazol-5-ol
CID 135528620
N-[3-(2-Ethyl-benzooxazol-7-yl)-propyl]-butyramide
CID 9970584
N-{3-[2-(4-Phenyl-butyl)-benzooxazol-7-yl]-propyl}-propionamide
CID 10361427
N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 762785

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline?
The IUPAC name of 4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline (CID 25211867) is 4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline.
What is the SMILES notation for 4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline?
The canonical SMILES for 4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline is CNc1ccc(/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-methylaniline?
The InChIKey is KSCPKRJFZJXTRM-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)25-28-23-17-22(29-16-2-15-26)13-14-24(23)30-25/h3-14,17,27H,2,15-16H2,1H3/b4-3+.
What are the key properties of 4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline?
4-[(E)-2-[4-[5-(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-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline is sourced from PubChem (CID 25211867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).