5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]quinoline-2-carboxylic acid

C17H15NO2 — CID 176957739

IUPAC5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]quinoline-2-carboxylic acid
SMILESC=C/C=C\C=C(/C)c1cccc2nc(C(=O)O)ccc12
InChIInChI=1S/C17H15NO2/c1-3-4-5-7-12(2)13-8-6-9-15-14(13)10-11-16(18-15)17(19)20/h3-11H,1H2,2H3,(H,19,20)/b5-4-,12-7+
InChIKeyMIBNUODHQOKXCF-HCRNJAACSA-N
MW265.31 g/mol
LogP4.08
Rot. Bonds4

About 5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]quinoline-2-carboxylic acid

5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]quinoline-2-carboxylic acid (PubChem CID 176957739) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is 5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]quinoline-2-carboxylic acid
PubChem CID176957739
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]quinoline-2-carboxylic acid
SMILESC=C/C=C\C=C(/C)c1cccc2nc(C(=O)O)ccc12
InChIInChI=1S/C17H15NO2/c1-3-4-5-7-12(2)13-8-6-9-15-14(13)10-11-16(18-15)17(19)20/h3-11H,1H2,2H3,(H,19,20)/b5-4-,12-7+
InChIKeyMIBNUODHQOKXCF-HCRNJAACSA-N
XLogP4.08
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]quinoline-2-carboxylic acid?
The IUPAC name of 5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]quinoline-2-carboxylic acid (CID 176957739) is 5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]quinoline-2-carboxylic acid.
What is the SMILES notation for 5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]quinoline-2-carboxylic acid?
The canonical SMILES for 5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]quinoline-2-carboxylic acid is C=C/C=C\C=C(/C)c1cccc2nc(C(=O)O)ccc12.
What is the InChIKey of 5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]quinoline-2-carboxylic acid?
The InChIKey is MIBNUODHQOKXCF-HCRNJAACSA-N. The full InChI is InChI=1S/C17H15NO2/c1-3-4-5-7-12(2)13-8-6-9-15-14(13)10-11-16(18-15)17(19)20/h3-11H,1H2,2H3,(H,19,20)/b5-4-,12-7+.
What are the key properties of 5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]quinoline-2-carboxylic acid?
5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]quinoline-2-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]quinoline-2-carboxylic acid is sourced from PubChem (CID 176957739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).