(E)-3-(2-chloroquinolin-3-yl)-1-phenylprop-2-en-1-one

C18H12ClNO — CID 6112225

IUPAC(E)-3-(2-chloroquinolin-3-yl)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1cc2ccccc2nc1Cl)c1ccccc1
InChIInChI=1S/C18H12ClNO/c19-18-15(12-14-8-4-5-9-16(14)20-18)10-11-17(21)13-6-2-1-3-7-13/h1-12H/b11-10+
InChIKeyZLMZMYBMMYBIOI-ZHACJKMWSA-N
MW293.75 g/mol
LogP4.78
Rot. Bonds3

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

(E)-3-(2-chloroquinolin-3-yl)-1-phenylprop-2-en-1-one (PubChem CID 6112225) has the molecular formula C18H12ClNO and a molecular weight of 293.75 g/mol. Its IUPAC name is (E)-3-(2-chloroquinolin-3-yl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloroquinolin-3-yl)-1-phenylprop-2-en-1-one
PubChem CID6112225
Molecular FormulaC18H12ClNO
Molecular Weight293.75 g/mol
Exact Mass293.06
IUPAC Name(E)-3-(2-chloroquinolin-3-yl)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1cc2ccccc2nc1Cl)c1ccccc1
InChIInChI=1S/C18H12ClNO/c19-18-15(12-14-8-4-5-9-16(14)20-18)10-11-17(21)13-6-2-1-3-7-13/h1-12H/b11-10+
InChIKeyZLMZMYBMMYBIOI-ZHACJKMWSA-N
XLogP4.78
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloroquinolin-3-yl)-1-phenylprop-2-en-1-one (CID 6112225) is (E)-3-(2-chloroquinolin-3-yl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloroquinolin-3-yl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloroquinolin-3-yl)-1-phenylprop-2-en-1-one is O=C(/C=C/c1cc2ccccc2nc1Cl)c1ccccc1.
What is the InChIKey of (E)-3-(2-chloroquinolin-3-yl)-1-phenylprop-2-en-1-one?
The InChIKey is ZLMZMYBMMYBIOI-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H12ClNO/c19-18-15(12-14-8-4-5-9-16(14)20-18)10-11-17(21)13-6-2-1-3-7-13/h1-12H/b11-10+.
What are the key properties of (E)-3-(2-chloroquinolin-3-yl)-1-phenylprop-2-en-1-one?
(E)-3-(2-chloroquinolin-3-yl)-1-phenylprop-2-en-1-one has a molecular weight of 293.75 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloroquinolin-3-yl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 6112225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).