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

C23H19ClN2O — CID 25211870

IUPAC4-[(E)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1
InChIInChI=1S/C23H19ClN2O/c1-26(2)20-12-7-17(8-13-20)4-3-16-5-9-18(10-6-16)23-25-21-15-19(24)11-14-22(21)27-23/h3-15H,1-2H3/b4-3+
InChIKeyYMPIBBBOCFUIAC-ONEGZZNKSA-N
MW374.87 g/mol
LogP6.38
Rot. Bonds4

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

4-[(E)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethenyl]-N,N-dimethylaniline (PubChem CID 25211870) has the molecular formula C23H19ClN2O and a molecular weight of 374.87 g/mol. Its IUPAC name is 4-[(E)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethenyl]-N,N-dimethylaniline
PubChem CID25211870
Molecular FormulaC23H19ClN2O
Molecular Weight374.87 g/mol
Exact Mass374.12
IUPAC Name4-[(E)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1
InChIInChI=1S/C23H19ClN2O/c1-26(2)20-12-7-17(8-13-20)4-3-16-5-9-18(10-6-16)23-25-21-15-19(24)11-14-22(21)27-23/h3-15H,1-2H3/b4-3+
InChIKeyYMPIBBBOCFUIAC-ONEGZZNKSA-N
XLogP6.38
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.87
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-1,3-benzoxazol-6-ol
CID 25211972
4-(5-ethyl-1,3-benzoxazol-2-yl)-N,N-dimethylaniline
CID 91684357
N,N-dimethyl-4-[2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline
CID 3723624
5-chloro-2-(4-methylsulfonylphenyl)-1,3-benzoxazole
CID 67331973
N-methyl-4-[(E)-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]aniline
CID 25211761
3-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
CID 4320438
5-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]furan-2-carbaldehyde
CID 169334400
2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethanamine
CID 43665734
2-[4-(bromomethyl)phenyl]-5-chloro-1,3-benzoxazole
CID 14074210
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine
CID 168582413
2-chloro-N'-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]ethanimidamide
CID 169367890
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]-N-hydroxyacetamide
CID 24772600

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethenyl]-N,N-dimethylaniline (CID 25211870) is 4-[(E)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C/c2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethenyl]-N,N-dimethylaniline?
The InChIKey is YMPIBBBOCFUIAC-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H19ClN2O/c1-26(2)20-12-7-17(8-13-20)4-3-16-5-9-18(10-6-16)23-25-21-15-19(24)11-14-22(21)27-23/h3-15H,1-2H3/b4-3+.
What are the key properties of 4-[(E)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethenyl]-N,N-dimethylaniline?
4-[(E)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethenyl]-N,N-dimethylaniline has a molecular weight of 374.87 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 25211870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).