ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1H-quinolin-4-one

C20H27NO — CID 143826563

IUPACethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1H-quinolin-4-one
SMILESC=C/C=C(\C=C)c1cc(=O)c2ccc(C)cc2[nH]1.CC.CC
InChIInChI=1S/C16H15NO.2C2H6/c1-4-6-12(5-2)14-10-16(18)13-8-7-11(3)9-15(13)17-14;2*1-2/h4-10H,1-2H2,3H3,(H,17,18);2*1-2H3/b12-6+;;
InChIKeyHOBIYCODEZTKDW-HTFHIHPASA-N
MW297.44 g/mol
LogP5.64
Rot. Bonds3

About ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1H-quinolin-4-one

ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1H-quinolin-4-one (PubChem CID 143826563) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Nameethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1H-quinolin-4-one
PubChem CID143826563
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Nameethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1H-quinolin-4-one
SMILESC=C/C=C(\C=C)c1cc(=O)c2ccc(C)cc2[nH]1.CC.CC
InChIInChI=1S/C16H15NO.2C2H6/c1-4-6-12(5-2)14-10-16(18)13-8-7-11(3)9-15(13)17-14;2*1-2/h4-10H,1-2H2,3H3,(H,17,18);2*1-2H3/b12-6+;;
InChIKeyHOBIYCODEZTKDW-HTFHIHPASA-N
XLogP5.64
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.44
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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)-hexa-1,3,5-trien-3-yl]-7-methyl-1H-quinolin-4-one?
The IUPAC name of ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1H-quinolin-4-one (CID 143826563) is ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1H-quinolin-4-one.
What is the SMILES notation for ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1H-quinolin-4-one?
The canonical SMILES for ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1H-quinolin-4-one is C=C/C=C(\C=C)c1cc(=O)c2ccc(C)cc2[nH]1.CC.CC.
What is the InChIKey of ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1H-quinolin-4-one?
The InChIKey is HOBIYCODEZTKDW-HTFHIHPASA-N. The full InChI is InChI=1S/C16H15NO.2C2H6/c1-4-6-12(5-2)14-10-16(18)13-8-7-11(3)9-15(13)17-14;2*1-2/h4-10H,1-2H2,3H3,(H,17,18);2*1-2H3/b12-6+;;.
What are the key properties of ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1H-quinolin-4-one?
ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1H-quinolin-4-one has a molecular weight of 297.44 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1H-quinolin-4-one is sourced from PubChem (CID 143826563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).