(E)-3-(2-chloroquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one

C17H11ClN2O — CID 52952841

IUPAC(E)-3-(2-chloroquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cc2ccccc2nc1Cl)c1ccccn1
InChIInChI=1S/C17H11ClN2O/c18-17-13(11-12-5-1-2-6-14(12)20-17)8-9-16(21)15-7-3-4-10-19-15/h1-11H/b9-8+
InChIKeyCAJRXLANNZXAML-CMDGGOBGSA-N
MW294.74 g/mol
LogP4.18
Rot. Bonds3

About (E)-3-(2-chloroquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one

(E)-3-(2-chloroquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one (PubChem CID 52952841) has the molecular formula C17H11ClN2O and a molecular weight of 294.74 g/mol. Its IUPAC name is (E)-3-(2-chloroquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloroquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one
PubChem CID52952841
Molecular FormulaC17H11ClN2O
Molecular Weight294.74 g/mol
Exact Mass294.06
IUPAC Name(E)-3-(2-chloroquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cc2ccccc2nc1Cl)c1ccccn1
InChIInChI=1S/C17H11ClN2O/c18-17-13(11-12-5-1-2-6-14(12)20-17)8-9-16(21)15-7-3-4-10-19-15/h1-11H/b9-8+
InChIKeyCAJRXLANNZXAML-CMDGGOBGSA-N
XLogP4.18
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloroquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloroquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one (CID 52952841) is (E)-3-(2-chloroquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloroquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloroquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one is O=C(/C=C/c1cc2ccccc2nc1Cl)c1ccccn1.
What is the InChIKey of (E)-3-(2-chloroquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one?
The InChIKey is CAJRXLANNZXAML-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H11ClN2O/c18-17-13(11-12-5-1-2-6-14(12)20-17)8-9-16(21)15-7-3-4-10-19-15/h1-11H/b9-8+.
What are the key properties of (E)-3-(2-chloroquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one?
(E)-3-(2-chloroquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one has a molecular weight of 294.74 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloroquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one is sourced from PubChem (CID 52952841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).