(1E,4E)-1,5-di(isoquinolin-1-yl)penta-1,4-dien-3-one

C23H16N2O — CID 56955751

IUPAC(1E,4E)-1,5-di(isoquinolin-1-yl)penta-1,4-dien-3-one
SMILESO=C(/C=C/c1nccc2ccccc12)/C=C/c1nccc2ccccc12
InChIInChI=1S/C23H16N2O/c26-19(9-11-22-20-7-3-1-5-17(20)13-15-24-22)10-12-23-21-8-4-2-6-18(21)14-16-25-23/h1-16H/b11-9+,12-10+
InChIKeyGWYHGQMUKQBARX-WGDLNXRISA-N
MW336.39 g/mol
LogP5.08
Rot. Bonds4

About (1E,4E)-1,5-di(isoquinolin-1-yl)penta-1,4-dien-3-one

(1E,4E)-1,5-di(isoquinolin-1-yl)penta-1,4-dien-3-one (PubChem CID 56955751) has the molecular formula C23H16N2O and a molecular weight of 336.39 g/mol. Its IUPAC name is (1E,4E)-1,5-di(isoquinolin-1-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-di(isoquinolin-1-yl)penta-1,4-dien-3-one
PubChem CID56955751
Molecular FormulaC23H16N2O
Molecular Weight336.39 g/mol
Exact Mass336.13
IUPAC Name(1E,4E)-1,5-di(isoquinolin-1-yl)penta-1,4-dien-3-one
SMILESO=C(/C=C/c1nccc2ccccc12)/C=C/c1nccc2ccccc12
InChIInChI=1S/C23H16N2O/c26-19(9-11-22-20-7-3-1-5-17(20)13-15-24-22)10-12-23-21-8-4-2-6-18(21)14-16-25-23/h1-16H/b11-9+,12-10+
InChIKeyGWYHGQMUKQBARX-WGDLNXRISA-N
XLogP5.08
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.39
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1,5-di(isoquinolin-1-yl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-di(isoquinolin-1-yl)penta-1,4-dien-3-one (CID 56955751) is (1E,4E)-1,5-di(isoquinolin-1-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-di(isoquinolin-1-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-di(isoquinolin-1-yl)penta-1,4-dien-3-one is O=C(/C=C/c1nccc2ccccc12)/C=C/c1nccc2ccccc12.
What is the InChIKey of (1E,4E)-1,5-di(isoquinolin-1-yl)penta-1,4-dien-3-one?
The InChIKey is GWYHGQMUKQBARX-WGDLNXRISA-N. The full InChI is InChI=1S/C23H16N2O/c26-19(9-11-22-20-7-3-1-5-17(20)13-15-24-22)10-12-23-21-8-4-2-6-18(21)14-16-25-23/h1-16H/b11-9+,12-10+.
What are the key properties of (1E,4E)-1,5-di(isoquinolin-1-yl)penta-1,4-dien-3-one?
(1E,4E)-1,5-di(isoquinolin-1-yl)penta-1,4-dien-3-one has a molecular weight of 336.39 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1,5-di(isoquinolin-1-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 56955751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).