5-(4-methoxyphenyl)-2-methyl-3-[(E)-2-(4-nitrophenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate

C19H17BF4N2O4 — CID 10251734

IUPAC5-(4-methoxyphenyl)-2-methyl-3-[(E)-2-(4-nitrophenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate
SMILESCOc1ccc(-c2cc(/C=C/c3ccc([N+](=O)[O-])cc3)[n+](C)o2)cc1.F[B-](F)(F)F
InChIInChI=1S/C19H17N2O4.BF4/c1-20-17(10-5-14-3-8-16(9-4-14)21(22)23)13-19(25-20)15-6-11-18(24-2)12-7-15;2-1(3,4)5/h3-13H,1-2H3;/q+1;-1/b10-5+;
InChIKeyBBRZGIFZOMEDPX-OAZHBLANSA-N
MW424.16 g/mol
LogP5.16
Rot. Bonds5

About 5-(4-methoxyphenyl)-2-methyl-3-[(E)-2-(4-nitrophenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate

5-(4-methoxyphenyl)-2-methyl-3-[(E)-2-(4-nitrophenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate (PubChem CID 10251734) has the molecular formula C19H17BF4N2O4 and a molecular weight of 424.16 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-methyl-3-[(E)-2-(4-nitrophenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-methyl-3-[(E)-2-(4-nitrophenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate
PubChem CID10251734
Molecular FormulaC19H17BF4N2O4
Molecular Weight424.16 g/mol
Exact Mass424.12
IUPAC Name5-(4-methoxyphenyl)-2-methyl-3-[(E)-2-(4-nitrophenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate
SMILESCOc1ccc(-c2cc(/C=C/c3ccc([N+](=O)[O-])cc3)[n+](C)o2)cc1.F[B-](F)(F)F
InChIInChI=1S/C19H17N2O4.BF4/c1-20-17(10-5-14-3-8-16(9-4-14)21(22)23)13-19(25-20)15-6-11-18(24-2)12-7-15;2-1(3,4)5/h3-13H,1-2H3;/q+1;-1/b10-5+;
InChIKeyBBRZGIFZOMEDPX-OAZHBLANSA-N
XLogP5.16
TPSA69.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.16
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-(4-methoxyphenyl)-2-methyl-3-[(E)-2-(4-nitrophenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline tetrafluoroborate
CID 10455730
5-(4-methoxyphenyl)-2-methyl-3-[2-(4-methylphenyl)ethenyl]-1,2-oxazol-2-ium
CID 4128385
N,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline
CID 10455731
3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(4-methoxyphenyl)-2-methyl-1,2-oxazol-2-ium
CID 11742494
2-methyl-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate
CID 10429650
2-methyl-3-[(E)-2-(4-methylphenyl)ethenyl]-5-phenyl-1,2-oxazol-2-ium tetrafluoroborate
CID 11726195
1-[2-(4-methoxyphenyl)ethenyl]-3-[2-(4-nitrophenyl)ethenyl]benzene
CID 67928044
5-(4-chlorophenyl)-2-methyl-3-[(E)-2-phenylethenyl]-1,2-oxazol-2-ium tetrafluoroborate
CID 10430063
N,N-dimethyl-4-[(E)-2-(2-methyl-5-phenyl-1,2-oxazol-2-ium-3-yl)ethenyl]aniline tetrafluoroborate
CID 10430587
2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,5-bis(4-nitrophenyl)-1H-imidazole
CID 102282217
5-methoxy-2-(4-nitrophenyl)-1-benzofuran
CID 11680584
9-[2-(4-methoxyphenyl)ethenyl]-10-[2-(4-nitrophenyl)ethenyl]anthracene
CID 139774271

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-methyl-3-[(E)-2-(4-nitrophenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate?
The IUPAC name of 5-(4-methoxyphenyl)-2-methyl-3-[(E)-2-(4-nitrophenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate (CID 10251734) is 5-(4-methoxyphenyl)-2-methyl-3-[(E)-2-(4-nitrophenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-methyl-3-[(E)-2-(4-nitrophenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate?
The canonical SMILES for 5-(4-methoxyphenyl)-2-methyl-3-[(E)-2-(4-nitrophenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate is COc1ccc(-c2cc(/C=C/c3ccc([N+](=O)[O-])cc3)[n+](C)o2)cc1.F[B-](F)(F)F.
What is the InChIKey of 5-(4-methoxyphenyl)-2-methyl-3-[(E)-2-(4-nitrophenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate?
The InChIKey is BBRZGIFZOMEDPX-OAZHBLANSA-N. The full InChI is InChI=1S/C19H17N2O4.BF4/c1-20-17(10-5-14-3-8-16(9-4-14)21(22)23)13-19(25-20)15-6-11-18(24-2)12-7-15;2-1(3,4)5/h3-13H,1-2H3;/q+1;-1/b10-5+;.
What are the key properties of 5-(4-methoxyphenyl)-2-methyl-3-[(E)-2-(4-nitrophenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate?
5-(4-methoxyphenyl)-2-methyl-3-[(E)-2-(4-nitrophenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate has a molecular weight of 424.16 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-methyl-3-[(E)-2-(4-nitrophenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate is sourced from PubChem (CID 10251734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).