3-ethoxy-4-[(1E,3E)-penta-1,3-dienyl]pyrrolo[1,2-a]quinoxaline

C18H18N2O — CID 90675558

IUPAC3-ethoxy-4-[(1E,3E)-penta-1,3-dienyl]pyrrolo[1,2-a]quinoxaline
SMILESC/C=C/C=C/c1nc2ccccc2n2ccc(OCC)c12
InChIInChI=1S/C18H18N2O/c1-3-5-6-10-15-18-17(21-4-2)12-13-20(18)16-11-8-7-9-14(16)19-15/h3,5-13H,4H2,1-2H3/b5-3+,10-6+
InChIKeyLTKMWKVLHSKXDG-YBRHCDHNSA-N
MW278.36 g/mol
LogP4.48
Rot. Bonds4

About 3-ethoxy-4-[(1E,3E)-penta-1,3-dienyl]pyrrolo[1,2-a]quinoxaline

3-ethoxy-4-[(1E,3E)-penta-1,3-dienyl]pyrrolo[1,2-a]quinoxaline (PubChem CID 90675558) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-ethoxy-4-[(1E,3E)-penta-1,3-dienyl]pyrrolo[1,2-a]quinoxaline.

Molecular Properties

Compound Name3-ethoxy-4-[(1E,3E)-penta-1,3-dienyl]pyrrolo[1,2-a]quinoxaline
PubChem CID90675558
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name3-ethoxy-4-[(1E,3E)-penta-1,3-dienyl]pyrrolo[1,2-a]quinoxaline
SMILESC/C=C/C=C/c1nc2ccccc2n2ccc(OCC)c12
InChIInChI=1S/C18H18N2O/c1-3-5-6-10-15-18-17(21-4-2)12-13-20(18)16-11-8-7-9-14(16)19-15/h3,5-13H,4H2,1-2H3/b5-3+,10-6+
InChIKeyLTKMWKVLHSKXDG-YBRHCDHNSA-N
XLogP4.48
TPSA26.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[(1E,3E)-penta-1,3-dienyl]pyrrolo[1,2-a]quinoxaline?
The IUPAC name of 3-ethoxy-4-[(1E,3E)-penta-1,3-dienyl]pyrrolo[1,2-a]quinoxaline (CID 90675558) is 3-ethoxy-4-[(1E,3E)-penta-1,3-dienyl]pyrrolo[1,2-a]quinoxaline.
What is the SMILES notation for 3-ethoxy-4-[(1E,3E)-penta-1,3-dienyl]pyrrolo[1,2-a]quinoxaline?
The canonical SMILES for 3-ethoxy-4-[(1E,3E)-penta-1,3-dienyl]pyrrolo[1,2-a]quinoxaline is C/C=C/C=C/c1nc2ccccc2n2ccc(OCC)c12.
What is the InChIKey of 3-ethoxy-4-[(1E,3E)-penta-1,3-dienyl]pyrrolo[1,2-a]quinoxaline?
The InChIKey is LTKMWKVLHSKXDG-YBRHCDHNSA-N. The full InChI is InChI=1S/C18H18N2O/c1-3-5-6-10-15-18-17(21-4-2)12-13-20(18)16-11-8-7-9-14(16)19-15/h3,5-13H,4H2,1-2H3/b5-3+,10-6+.
What are the key properties of 3-ethoxy-4-[(1E,3E)-penta-1,3-dienyl]pyrrolo[1,2-a]quinoxaline?
3-ethoxy-4-[(1E,3E)-penta-1,3-dienyl]pyrrolo[1,2-a]quinoxaline has a molecular weight of 278.36 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[(1E,3E)-penta-1,3-dienyl]pyrrolo[1,2-a]quinoxaline is sourced from PubChem (CID 90675558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).