4-ethoxy-7-methoxy-2-[(3E)-penta-1,3-dien-3-yl]quinoline;propane

C20H27NO2 — CID 143826650

IUPAC4-ethoxy-7-methoxy-2-[(3E)-penta-1,3-dien-3-yl]quinoline;propane
SMILESC=C/C(=C\C)c1cc(OCC)c2ccc(OC)cc2n1.CCC
InChIInChI=1S/C17H19NO2.C3H8/c1-5-12(6-2)15-11-17(20-7-3)14-9-8-13(19-4)10-16(14)18-15;1-3-2/h5-6,8-11H,1,7H2,2-4H3;3H2,1-2H3/b12-6+;
InChIKeyXRHACOGMUNPSBC-WXIWBVQFSA-N
MW313.44 g/mol
LogP5.65
Rot. Bonds5

About 4-ethoxy-7-methoxy-2-[(3E)-penta-1,3-dien-3-yl]quinoline;propane

4-ethoxy-7-methoxy-2-[(3E)-penta-1,3-dien-3-yl]quinoline;propane (PubChem CID 143826650) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 4-ethoxy-7-methoxy-2-[(3E)-penta-1,3-dien-3-yl]quinoline;propane.

Molecular Properties

Compound Name4-ethoxy-7-methoxy-2-[(3E)-penta-1,3-dien-3-yl]quinoline;propane
PubChem CID143826650
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name4-ethoxy-7-methoxy-2-[(3E)-penta-1,3-dien-3-yl]quinoline;propane
SMILESC=C/C(=C\C)c1cc(OCC)c2ccc(OC)cc2n1.CCC
InChIInChI=1S/C17H19NO2.C3H8/c1-5-12(6-2)15-11-17(20-7-3)14-9-8-13(19-4)10-16(14)18-15;1-3-2/h5-6,8-11H,1,7H2,2-4H3;3H2,1-2H3/b12-6+;
InChIKeyXRHACOGMUNPSBC-WXIWBVQFSA-N
XLogP5.65
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.44
LogP ≤ 55.65
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 4-ethoxy-7-methoxy-2-[(3E)-penta-1,3-dien-3-yl]quinoline;propane?
The IUPAC name of 4-ethoxy-7-methoxy-2-[(3E)-penta-1,3-dien-3-yl]quinoline;propane (CID 143826650) is 4-ethoxy-7-methoxy-2-[(3E)-penta-1,3-dien-3-yl]quinoline;propane.
What is the SMILES notation for 4-ethoxy-7-methoxy-2-[(3E)-penta-1,3-dien-3-yl]quinoline;propane?
The canonical SMILES for 4-ethoxy-7-methoxy-2-[(3E)-penta-1,3-dien-3-yl]quinoline;propane is C=C/C(=C\C)c1cc(OCC)c2ccc(OC)cc2n1.CCC.
What is the InChIKey of 4-ethoxy-7-methoxy-2-[(3E)-penta-1,3-dien-3-yl]quinoline;propane?
The InChIKey is XRHACOGMUNPSBC-WXIWBVQFSA-N. The full InChI is InChI=1S/C17H19NO2.C3H8/c1-5-12(6-2)15-11-17(20-7-3)14-9-8-13(19-4)10-16(14)18-15;1-3-2/h5-6,8-11H,1,7H2,2-4H3;3H2,1-2H3/b12-6+;.
What are the key properties of 4-ethoxy-7-methoxy-2-[(3E)-penta-1,3-dien-3-yl]quinoline;propane?
4-ethoxy-7-methoxy-2-[(3E)-penta-1,3-dien-3-yl]quinoline;propane has a molecular weight of 313.44 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-7-methoxy-2-[(3E)-penta-1,3-dien-3-yl]quinoline;propane is sourced from PubChem (CID 143826650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).