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

C22H22NO5+ — CID 15379933

IUPAC4-ethyl-6,7-dimethoxy-3-methyl-1-[(E)-2-(4-nitrophenyl)ethenyl]isochromenylium
SMILESCCc1c(C)[o+]c(/C=C/c2ccc([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/b11-8+
InChIKeyBMHUEPVHDTZMAE-DHZHZOJOSA-N
MW380.42 g/mol
LogP5.68
Rot. Bonds6

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

4-ethyl-6,7-dimethoxy-3-methyl-1-[(E)-2-(4-nitrophenyl)ethenyl]isochromenylium (PubChem CID 15379933) 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-[(E)-2-(4-nitrophenyl)ethenyl]isochromenylium.

Molecular Properties

Compound Name4-ethyl-6,7-dimethoxy-3-methyl-1-[(E)-2-(4-nitrophenyl)ethenyl]isochromenylium
PubChem CID15379933
Molecular FormulaC22H22NO5+
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name4-ethyl-6,7-dimethoxy-3-methyl-1-[(E)-2-(4-nitrophenyl)ethenyl]isochromenylium
SMILESCCc1c(C)[o+]c(/C=C/c2ccc([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/b11-8+
InChIKeyBMHUEPVHDTZMAE-DHZHZOJOSA-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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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6,7-dimethoxy-3-methyl-1-[(E)-2-(4-nitrophenyl)ethenyl]isochromenylium?
The IUPAC name of 4-ethyl-6,7-dimethoxy-3-methyl-1-[(E)-2-(4-nitrophenyl)ethenyl]isochromenylium (CID 15379933) is 4-ethyl-6,7-dimethoxy-3-methyl-1-[(E)-2-(4-nitrophenyl)ethenyl]isochromenylium.
What is the SMILES notation for 4-ethyl-6,7-dimethoxy-3-methyl-1-[(E)-2-(4-nitrophenyl)ethenyl]isochromenylium?
The canonical SMILES for 4-ethyl-6,7-dimethoxy-3-methyl-1-[(E)-2-(4-nitrophenyl)ethenyl]isochromenylium is CCc1c(C)[o+]c(/C=C/c2ccc([N+](=O)[O-])cc2)c2cc(OC)c(OC)cc12.
What is the InChIKey of 4-ethyl-6,7-dimethoxy-3-methyl-1-[(E)-2-(4-nitrophenyl)ethenyl]isochromenylium?
The InChIKey is BMHUEPVHDTZMAE-DHZHZOJOSA-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/b11-8+.
What are the key properties of 4-ethyl-6,7-dimethoxy-3-methyl-1-[(E)-2-(4-nitrophenyl)ethenyl]isochromenylium?
4-ethyl-6,7-dimethoxy-3-methyl-1-[(E)-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-[(E)-2-(4-nitrophenyl)ethenyl]isochromenylium is sourced from PubChem (CID 15379933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).