9-methoxy-4-[(1E,3E)-octa-1,3-dienyl]pyrrolo[1,2-a]quinoxaline

C20H22N2O — CID 90675556

IUPAC9-methoxy-4-[(1E,3E)-octa-1,3-dienyl]pyrrolo[1,2-a]quinoxaline
SMILESCCCC/C=C/C=C/c1nc2cccc(OC)c2n2cccc12
InChIInChI=1S/C20H22N2O/c1-3-4-5-6-7-8-11-16-18-13-10-15-22(18)20-17(21-16)12-9-14-19(20)23-2/h6-15H,3-5H2,1-2H3/b7-6+,11-8+
InChIKeyCQCDHGJHRMLPNY-HRCSPUOPSA-N
MW306.41 g/mol
LogP5.26
Rot. Bonds6

About 9-methoxy-4-[(1E,3E)-octa-1,3-dienyl]pyrrolo[1,2-a]quinoxaline

9-methoxy-4-[(1E,3E)-octa-1,3-dienyl]pyrrolo[1,2-a]quinoxaline (PubChem CID 90675556) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 9-methoxy-4-[(1E,3E)-octa-1,3-dienyl]pyrrolo[1,2-a]quinoxaline.

Molecular Properties

Compound Name9-methoxy-4-[(1E,3E)-octa-1,3-dienyl]pyrrolo[1,2-a]quinoxaline
PubChem CID90675556
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name9-methoxy-4-[(1E,3E)-octa-1,3-dienyl]pyrrolo[1,2-a]quinoxaline
SMILESCCCC/C=C/C=C/c1nc2cccc(OC)c2n2cccc12
InChIInChI=1S/C20H22N2O/c1-3-4-5-6-7-8-11-16-18-13-10-15-22(18)20-17(21-16)12-9-14-19(20)23-2/h6-15H,3-5H2,1-2H3/b7-6+,11-8+
InChIKeyCQCDHGJHRMLPNY-HRCSPUOPSA-N
XLogP5.26
TPSA26.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.41
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-4-[(1E,3E)-octa-1,3-dienyl]pyrrolo[1,2-a]quinoxaline?
The IUPAC name of 9-methoxy-4-[(1E,3E)-octa-1,3-dienyl]pyrrolo[1,2-a]quinoxaline (CID 90675556) is 9-methoxy-4-[(1E,3E)-octa-1,3-dienyl]pyrrolo[1,2-a]quinoxaline.
What is the SMILES notation for 9-methoxy-4-[(1E,3E)-octa-1,3-dienyl]pyrrolo[1,2-a]quinoxaline?
The canonical SMILES for 9-methoxy-4-[(1E,3E)-octa-1,3-dienyl]pyrrolo[1,2-a]quinoxaline is CCCC/C=C/C=C/c1nc2cccc(OC)c2n2cccc12.
What is the InChIKey of 9-methoxy-4-[(1E,3E)-octa-1,3-dienyl]pyrrolo[1,2-a]quinoxaline?
The InChIKey is CQCDHGJHRMLPNY-HRCSPUOPSA-N. The full InChI is InChI=1S/C20H22N2O/c1-3-4-5-6-7-8-11-16-18-13-10-15-22(18)20-17(21-16)12-9-14-19(20)23-2/h6-15H,3-5H2,1-2H3/b7-6+,11-8+.
What are the key properties of 9-methoxy-4-[(1E,3E)-octa-1,3-dienyl]pyrrolo[1,2-a]quinoxaline?
9-methoxy-4-[(1E,3E)-octa-1,3-dienyl]pyrrolo[1,2-a]quinoxaline has a molecular weight of 306.41 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-4-[(1E,3E)-octa-1,3-dienyl]pyrrolo[1,2-a]quinoxaline is sourced from PubChem (CID 90675556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).