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

C25H23FN2O2 — CID 25212069

IUPAC4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2ccc(-c3nc4ccc(OCCF)cc4o3)cc2)cc1
InChIInChI=1S/C25H23FN2O2/c1-28(2)21-11-7-19(8-12-21)4-3-18-5-9-20(10-6-18)25-27-23-14-13-22(29-16-15-26)17-24(23)30-25/h3-14,17H,15-16H2,1-2H3/b4-3+
InChIKeyQKWZRLGUEVMGBL-ONEGZZNKSA-N
MW402.47 g/mol
LogP6.08
Rot. Bonds7

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

4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline (PubChem CID 25212069) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
PubChem CID25212069
Molecular FormulaC25H23FN2O2
Molecular Weight402.47 g/mol
Exact Mass402.17
IUPAC Name4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2ccc(-c3nc4ccc(OCCF)cc4o3)cc2)cc1
InChIInChI=1S/C25H23FN2O2/c1-28(2)21-11-7-19(8-12-21)4-3-18-5-9-20(10-6-18)25-27-23-14-13-22(29-16-15-26)17-24(23)30-25/h3-14,17H,15-16H2,1-2H3/b4-3+
InChIKeyQKWZRLGUEVMGBL-ONEGZZNKSA-N
XLogP6.08
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 56.08
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': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-p-Tolylbenzoxazole
CID 70039
2-(4-Hydroxyphenyl)benzo[d]oxazol-6-ol
CID 135471161
2-(6-Hydroxynaphthalen-1-yl)benzo(d)oxazol-6-ol
CID 10062042
2-(2-Adamantylidenemethyl)-1,3-benzoxazol-6-ol
CID 22733402
2-(6-Hydroxynaphthalen-2-yl)benzo[d]oxazol-6-ol
CID 135449109
4-(6-Hydroxy-benzooxazol-2-yl)-benzene-1,3-diol
CID 135522275
2-(3-Fluoro-4-hydroxy-phenyl)-benzooxazol-6-ol
CID 135528621
Sulfamic acid 2-adamantan-2-ylidenemethyl-benzooxazol-6-yl ester
CID 9820272
Nocarbenzoxazole G
CID 137133304
6-Methoxy-2-methylbenzoxazole
CID 90329
2-(4-Methoxyphenyl)benzo[d]oxazole
CID 483837
5-ethyl-3-[(4-methoxy-1,3-benzoxazol-2-yl)methylamino]-6-methyl-1H-pyridin-2-one
CID 454414

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline (CID 25212069) is 4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C/c2ccc(-c3nc4ccc(OCCF)cc4o3)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline?
The InChIKey is QKWZRLGUEVMGBL-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H23FN2O2/c1-28(2)21-11-7-19(8-12-21)4-3-18-5-9-20(10-6-18)25-27-23-14-13-22(29-16-15-26)17-24(23)30-25/h3-14,17H,15-16H2,1-2H3/b4-3+.
What are the key properties of 4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline?
4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline has a molecular weight of 402.47 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 25212069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).