(3Z)-3-[(4-methoxyphenyl)methylidene]-1-methylindol-1-ium tetrafluoroborate

C17H16BF4NO — CID 139094403

IUPAC(3Z)-3-[(4-methoxyphenyl)methylidene]-1-methylindol-1-ium tetrafluoroborate
SMILESCOc1ccc(/C=C2\C=[N+](C)c3ccccc32)cc1.F[B-](F)(F)F
InChIInChI=1S/C17H16NO.BF4/c1-18-12-14(16-5-3-4-6-17(16)18)11-13-7-9-15(19-2)10-8-13;2-1(3,4)5/h3-12H,1-2H3;/q+1;-1/b14-11+;
InChIKeyRPZDTTGQBMIFBO-JHGYPSGKSA-N
MW337.13 g/mol
LogP4.89
Rot. Bonds2

About (3Z)-3-[(4-methoxyphenyl)methylidene]-1-methylindol-1-ium tetrafluoroborate

(3Z)-3-[(4-methoxyphenyl)methylidene]-1-methylindol-1-ium tetrafluoroborate (PubChem CID 139094403) has the molecular formula C17H16BF4NO and a molecular weight of 337.13 g/mol. Its IUPAC name is (3Z)-3-[(4-methoxyphenyl)methylidene]-1-methylindol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name(3Z)-3-[(4-methoxyphenyl)methylidene]-1-methylindol-1-ium tetrafluoroborate
PubChem CID139094403
Molecular FormulaC17H16BF4NO
Molecular Weight337.13 g/mol
Exact Mass337.13
IUPAC Name(3Z)-3-[(4-methoxyphenyl)methylidene]-1-methylindol-1-ium tetrafluoroborate
SMILESCOc1ccc(/C=C2\C=[N+](C)c3ccccc32)cc1.F[B-](F)(F)F
InChIInChI=1S/C17H16NO.BF4/c1-18-12-14(16-5-3-4-6-17(16)18)11-13-7-9-15(19-2)10-8-13;2-1(3,4)5/h3-12H,1-2H3;/q+1;-1/b14-11+;
InChIKeyRPZDTTGQBMIFBO-JHGYPSGKSA-N
XLogP4.89
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.13
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-1-methyl-3-[(4-methylphenyl)methylidene]indol-1-ium tetrafluoroborate
CID 139094402
(3Z)-3-[(4-methoxyphenyl)methylidene]indene-1-carbaldehyde
CID 177419708
2-[(4-methoxyphenyl)methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 59770212
(3Z)-1-ethyl-3-[(4-methoxyphenyl)methylidene]indol-2-one
CID 58795351
3-[(4-methoxyphenyl)methylidene]furan-2-one
CID 20980047
4-[(4-methoxyphenyl)methylidene]isochromene-1,3-dione
CID 3102747
1-methoxy-4-methylbenzene tritetrafluoroborate
CID 175186018
2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 619835
(3E)-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 727515
trifluoro-[3-[(Z)-2-(4-methoxyphenyl)ethenyl]phenyl]boranuide
CID 102401162
2-[(4-methoxyphenyl)methylidene]-1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide
CID 139083181
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(4-methoxyphenyl)methylidene]-1-methylindol-1-ium tetrafluoroborate?
The IUPAC name of (3Z)-3-[(4-methoxyphenyl)methylidene]-1-methylindol-1-ium tetrafluoroborate (CID 139094403) is (3Z)-3-[(4-methoxyphenyl)methylidene]-1-methylindol-1-ium tetrafluoroborate.
What is the SMILES notation for (3Z)-3-[(4-methoxyphenyl)methylidene]-1-methylindol-1-ium tetrafluoroborate?
The canonical SMILES for (3Z)-3-[(4-methoxyphenyl)methylidene]-1-methylindol-1-ium tetrafluoroborate is COc1ccc(/C=C2\C=[N+](C)c3ccccc32)cc1.F[B-](F)(F)F.
What is the InChIKey of (3Z)-3-[(4-methoxyphenyl)methylidene]-1-methylindol-1-ium tetrafluoroborate?
The InChIKey is RPZDTTGQBMIFBO-JHGYPSGKSA-N. The full InChI is InChI=1S/C17H16NO.BF4/c1-18-12-14(16-5-3-4-6-17(16)18)11-13-7-9-15(19-2)10-8-13;2-1(3,4)5/h3-12H,1-2H3;/q+1;-1/b14-11+;.
What are the key properties of (3Z)-3-[(4-methoxyphenyl)methylidene]-1-methylindol-1-ium tetrafluoroborate?
(3Z)-3-[(4-methoxyphenyl)methylidene]-1-methylindol-1-ium tetrafluoroborate has a molecular weight of 337.13 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(4-methoxyphenyl)methylidene]-1-methylindol-1-ium tetrafluoroborate is sourced from PubChem (CID 139094403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).