4-ethyl-6,7-dimethoxy-3-methyl-1-[2-(4-nitrophenyl)ethenyl]isochromenylium

C22H22NO5+ — CID 173306661

IUPAC4-ethyl-6,7-dimethoxy-3-methyl-1-[2-(4-nitrophenyl)ethenyl]isochromenylium
SMILESCCc1c(C)[o+]c(C=Cc2ccc([N+](=O)[O-])cc2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C22H22NO5/c1-5-17-14(2)28-20(11-8-15-6-9-16(10-7-15)23(24)25)19-13-22(27-4)21(26-3)12-18(17)19/h6-13H,5H2,1-4H3/q+1
InChIKeyBMHUEPVHDTZMAE-UHFFFAOYSA-N
MW380.42 g/mol
LogP5.68
Rot. Bonds6

About 4-ethyl-6,7-dimethoxy-3-methyl-1-[2-(4-nitrophenyl)ethenyl]isochromenylium

4-ethyl-6,7-dimethoxy-3-methyl-1-[2-(4-nitrophenyl)ethenyl]isochromenylium (PubChem CID 173306661) has the molecular formula C22H22NO5+ and a molecular weight of 380.42 g/mol. Its IUPAC name is 4-ethyl-6,7-dimethoxy-3-methyl-1-[2-(4-nitrophenyl)ethenyl]isochromenylium.

Molecular Properties

Compound Name4-ethyl-6,7-dimethoxy-3-methyl-1-[2-(4-nitrophenyl)ethenyl]isochromenylium
PubChem CID173306661
Molecular FormulaC22H22NO5+
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name4-ethyl-6,7-dimethoxy-3-methyl-1-[2-(4-nitrophenyl)ethenyl]isochromenylium
SMILESCCc1c(C)[o+]c(C=Cc2ccc([N+](=O)[O-])cc2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C22H22NO5/c1-5-17-14(2)28-20(11-8-15-6-9-16(10-7-15)23(24)25)19-13-22(27-4)21(26-3)12-18(17)19/h6-13H,5H2,1-4H3/q+1
InChIKeyBMHUEPVHDTZMAE-UHFFFAOYSA-N
XLogP5.68
TPSA72.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.42
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-6,7-dimethoxy-3-methyl-1-[(E)-2-(4-nitrophenyl)ethenyl]isochromenylium
CID 15379933
1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048
6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isochromenylium
CID 14502433
1,3,5-trimethoxy-2,4,6-tris[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 15542576
2,4-dimethoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 6000919
[2-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenyl] dimethyl phosphate
CID 68977103
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
1,2-dimethoxy-4-[2-[3-[2-(2-nitrophenyl)ethenyl]-5-[2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 154194561
2-bromo-6-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenol
CID 68740130
1-[2-(4-methoxyphenyl)ethenyl]-3-[2-(4-nitrophenyl)ethenyl]benzene
CID 67928044
1-[(Z)-2-methoxyethenyl]-4-nitrobenzene
CID 12555318
O-ethyl (E)-3-(4-nitrophenyl)prop-2-enethioate
CID 6450716

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6,7-dimethoxy-3-methyl-1-[2-(4-nitrophenyl)ethenyl]isochromenylium?
The IUPAC name of 4-ethyl-6,7-dimethoxy-3-methyl-1-[2-(4-nitrophenyl)ethenyl]isochromenylium (CID 173306661) is 4-ethyl-6,7-dimethoxy-3-methyl-1-[2-(4-nitrophenyl)ethenyl]isochromenylium.
What is the SMILES notation for 4-ethyl-6,7-dimethoxy-3-methyl-1-[2-(4-nitrophenyl)ethenyl]isochromenylium?
The canonical SMILES for 4-ethyl-6,7-dimethoxy-3-methyl-1-[2-(4-nitrophenyl)ethenyl]isochromenylium is CCc1c(C)[o+]c(C=Cc2ccc([N+](=O)[O-])cc2)c2cc(OC)c(OC)cc12.
What is the InChIKey of 4-ethyl-6,7-dimethoxy-3-methyl-1-[2-(4-nitrophenyl)ethenyl]isochromenylium?
The InChIKey is BMHUEPVHDTZMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22NO5/c1-5-17-14(2)28-20(11-8-15-6-9-16(10-7-15)23(24)25)19-13-22(27-4)21(26-3)12-18(17)19/h6-13H,5H2,1-4H3/q+1.
What are the key properties of 4-ethyl-6,7-dimethoxy-3-methyl-1-[2-(4-nitrophenyl)ethenyl]isochromenylium?
4-ethyl-6,7-dimethoxy-3-methyl-1-[2-(4-nitrophenyl)ethenyl]isochromenylium has a molecular weight of 380.42 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6,7-dimethoxy-3-methyl-1-[2-(4-nitrophenyl)ethenyl]isochromenylium is sourced from PubChem (CID 173306661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).