1-(2,4-dimethoxyphenyl)-5,7-dimethoxy-1,3-bis(trifluoromethyl)-2H-inden-3-ylium

C21H19F6O4+ — CID 164667865

IUPAC1-(2,4-dimethoxyphenyl)-5,7-dimethoxy-1,3-bis(trifluoromethyl)-2H-inden-3-ylium
SMILESCOc1ccc(C2(C(F)(F)F)C[C+](C(F)(F)F)c3cc(OC)cc(OC)c32)c(OC)c1
InChIInChI=1S/C21H19F6O4/c1-28-11-5-6-14(16(8-11)30-3)19(21(25,26)27)10-15(20(22,23)24)13-7-12(29-2)9-17(31-4)18(13)19/h5-9H,10H2,1-4H3/q+1
InChIKeyPUZXNEJVEVXXPM-UHFFFAOYSA-N
MW449.37 g/mol
LogP5.46
Rot. Bonds5

About 1-(2,4-dimethoxyphenyl)-5,7-dimethoxy-1,3-bis(trifluoromethyl)-2H-inden-3-ylium

1-(2,4-dimethoxyphenyl)-5,7-dimethoxy-1,3-bis(trifluoromethyl)-2H-inden-3-ylium (PubChem CID 164667865) has the molecular formula C21H19F6O4+ and a molecular weight of 449.37 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-5,7-dimethoxy-1,3-bis(trifluoromethyl)-2H-inden-3-ylium.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-5,7-dimethoxy-1,3-bis(trifluoromethyl)-2H-inden-3-ylium
PubChem CID164667865
Molecular FormulaC21H19F6O4+
Molecular Weight449.37 g/mol
Exact Mass449.12
IUPAC Name1-(2,4-dimethoxyphenyl)-5,7-dimethoxy-1,3-bis(trifluoromethyl)-2H-inden-3-ylium
SMILESCOc1ccc(C2(C(F)(F)F)C[C+](C(F)(F)F)c3cc(OC)cc(OC)c32)c(OC)c1
InChIInChI=1S/C21H19F6O4/c1-28-11-5-6-14(16(8-11)30-3)19(21(25,26)27)10-15(20(22,23)24)13-7-12(29-2)9-17(31-4)18(13)19/h5-9H,10H2,1-4H3/q+1
InChIKeyPUZXNEJVEVXXPM-UHFFFAOYSA-N
XLogP5.46
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.37
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3',4,5'-Tetramethoxystilbene
CID 5354004
Tocris-1509
CID 6604874
2-(2,3,4-trimethoxyphenyl)-1H-indene
CID 23627032
1,1'-Biphenyl, 4,2',3',4'-tetramethoxy-6-methyl-
CID 625691
gamma-Diasarone
CID 22274848
2-[3-(2,5-Difluorophenyl)propyl]-1,3,5-trimethoxybenzene
CID 127044093
(1S,2S)-5,6-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)indane
CID 145978393
1,5-dimethoxy-2-(3-methylbut-2-enyl)-3-[(E)-2-phenylethenyl]benzene
CID 57415580
1,3,5-trimethoxy-2-[(E,2S)-4-(2,4,6-trimethoxyphenyl)but-3-en-2-yl]benzene
CID 155519670
(1R,2R,3E)-2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydroindene
CID 24740704
(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
CID 57402877
6-methoxy-3-(3,4,5-trimethoxyphenyl)-1H-indene
CID 85946600

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-5,7-dimethoxy-1,3-bis(trifluoromethyl)-2H-inden-3-ylium?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-5,7-dimethoxy-1,3-bis(trifluoromethyl)-2H-inden-3-ylium (CID 164667865) is 1-(2,4-dimethoxyphenyl)-5,7-dimethoxy-1,3-bis(trifluoromethyl)-2H-inden-3-ylium.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-5,7-dimethoxy-1,3-bis(trifluoromethyl)-2H-inden-3-ylium?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-5,7-dimethoxy-1,3-bis(trifluoromethyl)-2H-inden-3-ylium is COc1ccc(C2(C(F)(F)F)C[C+](C(F)(F)F)c3cc(OC)cc(OC)c32)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-5,7-dimethoxy-1,3-bis(trifluoromethyl)-2H-inden-3-ylium?
The InChIKey is PUZXNEJVEVXXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6O4/c1-28-11-5-6-14(16(8-11)30-3)19(21(25,26)27)10-15(20(22,23)24)13-7-12(29-2)9-17(31-4)18(13)19/h5-9H,10H2,1-4H3/q+1.
What are the key properties of 1-(2,4-dimethoxyphenyl)-5,7-dimethoxy-1,3-bis(trifluoromethyl)-2H-inden-3-ylium?
1-(2,4-dimethoxyphenyl)-5,7-dimethoxy-1,3-bis(trifluoromethyl)-2H-inden-3-ylium has a molecular weight of 449.37 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-5,7-dimethoxy-1,3-bis(trifluoromethyl)-2H-inden-3-ylium is sourced from PubChem (CID 164667865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).