ethane;2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4,7-dimethoxyquinoline

C20H25NO2 — CID 143382060

IUPACethane;2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4,7-dimethoxyquinoline
SMILESC=C/C(=C\C=C/C)c1cc(OC)c2ccc(OC)cc2n1.CC
InChIInChI=1S/C18H19NO2.C2H6/c1-5-7-8-13(6-2)16-12-18(21-4)15-10-9-14(20-3)11-17(15)19-16;1-2/h5-12H,2H2,1,3-4H3;1-2H3/b7-5-,13-8+;
InChIKeyPMQQHGRRXOQNRE-ODBUDDLKSA-N
MW311.43 g/mol
LogP5.42
Rot. Bonds5

About ethane;2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4,7-dimethoxyquinoline

ethane;2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4,7-dimethoxyquinoline (PubChem CID 143382060) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is ethane;2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4,7-dimethoxyquinoline.

Molecular Properties

Compound Nameethane;2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4,7-dimethoxyquinoline
PubChem CID143382060
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Nameethane;2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4,7-dimethoxyquinoline
SMILESC=C/C(=C\C=C/C)c1cc(OC)c2ccc(OC)cc2n1.CC
InChIInChI=1S/C18H19NO2.C2H6/c1-5-7-8-13(6-2)16-12-18(21-4)15-10-9-14(20-3)11-17(15)19-16;1-2/h5-12H,2H2,1,3-4H3;1-2H3/b7-5-,13-8+;
InChIKeyPMQQHGRRXOQNRE-ODBUDDLKSA-N
XLogP5.42
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.43
LogP ≤ 55.42
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 ethane;2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4,7-dimethoxyquinoline?
The IUPAC name of ethane;2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4,7-dimethoxyquinoline (CID 143382060) is ethane;2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4,7-dimethoxyquinoline.
What is the SMILES notation for ethane;2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4,7-dimethoxyquinoline?
The canonical SMILES for ethane;2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4,7-dimethoxyquinoline is C=C/C(=C\C=C/C)c1cc(OC)c2ccc(OC)cc2n1.CC.
What is the InChIKey of ethane;2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4,7-dimethoxyquinoline?
The InChIKey is PMQQHGRRXOQNRE-ODBUDDLKSA-N. The full InChI is InChI=1S/C18H19NO2.C2H6/c1-5-7-8-13(6-2)16-12-18(21-4)15-10-9-14(20-3)11-17(15)19-16;1-2/h5-12H,2H2,1,3-4H3;1-2H3/b7-5-,13-8+;.
What are the key properties of ethane;2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4,7-dimethoxyquinoline?
ethane;2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4,7-dimethoxyquinoline has a molecular weight of 311.43 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4,7-dimethoxyquinoline is sourced from PubChem (CID 143382060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).