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

C20H21FN2O2 — CID 142842122

IUPAC4-[(E)-2-[6-(4-fluorobutoxy)-1,3-benzoxazol-2-yl]ethenyl]-N-methylaniline
SMILESCNc1ccc(/C=C/c2nc3ccc(OCCCCF)cc3o2)cc1
InChIInChI=1S/C20H21FN2O2/c1-22-16-7-4-15(5-8-16)6-11-20-23-18-10-9-17(14-19(18)25-20)24-13-3-2-12-21/h4-11,14,22H,2-3,12-13H2,1H3/b11-6+
InChIKeyMXICIWGSNWNDCC-IZZDOVSWSA-N
MW340.40 g/mol
LogP5.17
Rot. Bonds8

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

4-[(E)-2-[6-(4-fluorobutoxy)-1,3-benzoxazol-2-yl]ethenyl]-N-methylaniline (PubChem CID 142842122) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is 4-[(E)-2-[6-(4-fluorobutoxy)-1,3-benzoxazol-2-yl]ethenyl]-N-methylaniline.

Molecular Properties

Compound Name4-[(E)-2-[6-(4-fluorobutoxy)-1,3-benzoxazol-2-yl]ethenyl]-N-methylaniline
PubChem CID142842122
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name4-[(E)-2-[6-(4-fluorobutoxy)-1,3-benzoxazol-2-yl]ethenyl]-N-methylaniline
SMILESCNc1ccc(/C=C/c2nc3ccc(OCCCCF)cc3o2)cc1
InChIInChI=1S/C20H21FN2O2/c1-22-16-7-4-15(5-8-16)6-11-20-23-18-10-9-17(14-19(18)25-20)24-13-3-2-12-21/h4-11,14,22H,2-3,12-13H2,1H3/b11-6+
InChIKeyMXICIWGSNWNDCC-IZZDOVSWSA-N
XLogP5.17
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.40
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-[4-(4-fluorobutoxy)phenyl]ethenyl]-N-methylaniline
CID 45485172
4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N-methylaniline
CID 144970941
N,N-dimethyl-4-[(E)-2-[6-[2-[4-(trifluoromethoxy)anilino]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline;hydrochloride
CID 25255354
N,N-dimethyl-4-[2-[6-[2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline
CID 78144648
4-[(E)-2-[4-(2-fluoroethoxy)phenyl]ethenyl]-N-methylaniline
CID 59510830
4-[2-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1-benzofuran-2-yl]ethenyl]-N-methylaniline
CID 75048273
5-[(E)-2-[6-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethyl-1,3-thiazol-2-amine
CID 10404577
41-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazol-6-yl]oxy]-1,1,1-trifluorohentetracontane-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecone
CID 135349915
4-[(E)-2-[6-[2-[2-(benzylamino)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline
CID 24816014
N,N-dimethyl-4-[2-[6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline
CID 74324398
4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline
CID 118569733
4-[(E)-2-[6-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline;hydrochloride
CID 24815823

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[6-(4-fluorobutoxy)-1,3-benzoxazol-2-yl]ethenyl]-N-methylaniline?
The IUPAC name of 4-[(E)-2-[6-(4-fluorobutoxy)-1,3-benzoxazol-2-yl]ethenyl]-N-methylaniline (CID 142842122) is 4-[(E)-2-[6-(4-fluorobutoxy)-1,3-benzoxazol-2-yl]ethenyl]-N-methylaniline.
What is the SMILES notation for 4-[(E)-2-[6-(4-fluorobutoxy)-1,3-benzoxazol-2-yl]ethenyl]-N-methylaniline?
The canonical SMILES for 4-[(E)-2-[6-(4-fluorobutoxy)-1,3-benzoxazol-2-yl]ethenyl]-N-methylaniline is CNc1ccc(/C=C/c2nc3ccc(OCCCCF)cc3o2)cc1.
What is the InChIKey of 4-[(E)-2-[6-(4-fluorobutoxy)-1,3-benzoxazol-2-yl]ethenyl]-N-methylaniline?
The InChIKey is MXICIWGSNWNDCC-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H21FN2O2/c1-22-16-7-4-15(5-8-16)6-11-20-23-18-10-9-17(14-19(18)25-20)24-13-3-2-12-21/h4-11,14,22H,2-3,12-13H2,1H3/b11-6+.
What are the key properties of 4-[(E)-2-[6-(4-fluorobutoxy)-1,3-benzoxazol-2-yl]ethenyl]-N-methylaniline?
4-[(E)-2-[6-(4-fluorobutoxy)-1,3-benzoxazol-2-yl]ethenyl]-N-methylaniline has a molecular weight of 340.40 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[6-(4-fluorobutoxy)-1,3-benzoxazol-2-yl]ethenyl]-N-methylaniline is sourced from PubChem (CID 142842122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).