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

C19H17ClNO2+ — CID 11742494

IUPAC3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(4-methoxyphenyl)-2-methyl-1,2-oxazol-2-ium
SMILESCOc1ccc(-c2cc(/C=C/c3ccc(Cl)cc3)[n+](C)o2)cc1
InChIInChI=1S/C19H17ClNO2/c1-21-17(10-5-14-3-8-16(20)9-4-14)13-19(23-21)15-6-11-18(22-2)12-7-15/h3-13H,1-2H3/q+1/b10-5+
InChIKeyQMXNWZOWKRYVQJ-BJMVGYQFSA-N
MW326.80 g/mol
LogP4.60
Rot. Bonds4

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

3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(4-methoxyphenyl)-2-methyl-1,2-oxazol-2-ium (PubChem CID 11742494) has the molecular formula C19H17ClNO2+ and a molecular weight of 326.80 g/mol. Its IUPAC name is 3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(4-methoxyphenyl)-2-methyl-1,2-oxazol-2-ium.

Molecular Properties

Compound Name3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(4-methoxyphenyl)-2-methyl-1,2-oxazol-2-ium
PubChem CID11742494
Molecular FormulaC19H17ClNO2+
Molecular Weight326.80 g/mol
Exact Mass326.09
IUPAC Name3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(4-methoxyphenyl)-2-methyl-1,2-oxazol-2-ium
SMILESCOc1ccc(-c2cc(/C=C/c3ccc(Cl)cc3)[n+](C)o2)cc1
InChIInChI=1S/C19H17ClNO2/c1-21-17(10-5-14-3-8-16(20)9-4-14)13-19(23-21)15-6-11-18(22-2)12-7-15/h3-13H,1-2H3/q+1/b10-5+
InChIKeyQMXNWZOWKRYVQJ-BJMVGYQFSA-N
XLogP4.60
TPSA26.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.80
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-methoxyphenyl)-2-methyl-3-[2-(4-methylphenyl)ethenyl]-1,2-oxazol-2-ium
CID 4128385
5-(4-chlorophenyl)-2-methyl-3-[(E)-2-phenylethenyl]-1,2-oxazol-2-ium tetrafluoroborate
CID 10430063
5-(4-methoxyphenyl)-2-methyl-3-[(E)-2-(4-nitrophenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate
CID 10251734
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-methoxy-4-[2-[4-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 54482883
4-[2-(4-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide
CID 126960038
1-chloro-4-(4-methoxyphenyl)benzene
CID 612791
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
N,N-dimethyl-4-[(E)-2-(2-methyl-5-phenyl-1,2-oxazol-2-ium-3-yl)ethenyl]aniline tetrafluoroborate
CID 10430587
2-(4-chlorophenyl)-6-methoxynaphthalene
CID 45156517
1,2-dichloro-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 122615244

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(4-methoxyphenyl)-2-methyl-1,2-oxazol-2-ium?
The IUPAC name of 3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(4-methoxyphenyl)-2-methyl-1,2-oxazol-2-ium (CID 11742494) is 3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(4-methoxyphenyl)-2-methyl-1,2-oxazol-2-ium.
What is the SMILES notation for 3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(4-methoxyphenyl)-2-methyl-1,2-oxazol-2-ium?
The canonical SMILES for 3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(4-methoxyphenyl)-2-methyl-1,2-oxazol-2-ium is COc1ccc(-c2cc(/C=C/c3ccc(Cl)cc3)[n+](C)o2)cc1.
What is the InChIKey of 3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(4-methoxyphenyl)-2-methyl-1,2-oxazol-2-ium?
The InChIKey is QMXNWZOWKRYVQJ-BJMVGYQFSA-N. The full InChI is InChI=1S/C19H17ClNO2/c1-21-17(10-5-14-3-8-16(20)9-4-14)13-19(23-21)15-6-11-18(22-2)12-7-15/h3-13H,1-2H3/q+1/b10-5+.
What are the key properties of 3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(4-methoxyphenyl)-2-methyl-1,2-oxazol-2-ium?
3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(4-methoxyphenyl)-2-methyl-1,2-oxazol-2-ium has a molecular weight of 326.80 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(4-methoxyphenyl)-2-methyl-1,2-oxazol-2-ium is sourced from PubChem (CID 11742494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).