(E)-3-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)prop-2-en-1-one

C19H12ClFN2O — CID 163399029

IUPAC(E)-3-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)nc1)c1ccc(-c2ccncc2)cc1F
InChIInChI=1S/C19H12ClFN2O/c20-19-6-2-13(12-23-19)1-5-18(24)16-4-3-15(11-17(16)21)14-7-9-22-10-8-14/h1-12H/b5-1+
InChIKeyLZVWYPMITMYXNM-ORCRQEGFSA-N
MW338.77 g/mol
LogP4.83
Rot. Bonds4

About (E)-3-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)prop-2-en-1-one

(E)-3-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)prop-2-en-1-one (PubChem CID 163399029) has the molecular formula C19H12ClFN2O and a molecular weight of 338.77 g/mol. Its IUPAC name is (E)-3-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)prop-2-en-1-one
PubChem CID163399029
Molecular FormulaC19H12ClFN2O
Molecular Weight338.77 g/mol
Exact Mass338.06
IUPAC Name(E)-3-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)nc1)c1ccc(-c2ccncc2)cc1F
InChIInChI=1S/C19H12ClFN2O/c20-19-6-2-13(12-23-19)1-5-18(24)16-4-3-15(11-17(16)21)14-7-9-22-10-8-14/h1-12H/b5-1+
InChIKeyLZVWYPMITMYXNM-ORCRQEGFSA-N
XLogP4.83
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 54.83
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-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)prop-2-en-1-one (CID 163399029) is (E)-3-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)nc1)c1ccc(-c2ccncc2)cc1F.
What is the InChIKey of (E)-3-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)prop-2-en-1-one?
The InChIKey is LZVWYPMITMYXNM-ORCRQEGFSA-N. The full InChI is InChI=1S/C19H12ClFN2O/c20-19-6-2-13(12-23-19)1-5-18(24)16-4-3-15(11-17(16)21)14-7-9-22-10-8-14/h1-12H/b5-1+.
What are the key properties of (E)-3-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)prop-2-en-1-one?
(E)-3-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)prop-2-en-1-one has a molecular weight of 338.77 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 163399029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).