(E)-2-[(6-bromo-2-pyridinyl)oxy]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one

C16H14BrFN2O2 — CID 118173237

IUPAC(E)-2-[(6-bromo-2-pyridinyl)oxy]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCN(C)/C=C(/Oc1cccc(Br)n1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H14BrFN2O2/c1-20(2)10-13(22-15-5-3-4-14(17)19-15)16(21)11-6-8-12(18)9-7-11/h3-10H,1-2H3/b13-10+
InChIKeyMUMFGQVHKVPNTR-JLHYYAGUSA-N
MW365.20 g/mol
LogP3.65
Rot. Bonds5

About (E)-2-[(6-bromo-2-pyridinyl)oxy]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one

(E)-2-[(6-bromo-2-pyridinyl)oxy]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 118173237) has the molecular formula C16H14BrFN2O2 and a molecular weight of 365.20 g/mol. Its IUPAC name is (E)-2-[(6-bromo-2-pyridinyl)oxy]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-[(6-bromo-2-pyridinyl)oxy]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one
PubChem CID118173237
Molecular FormulaC16H14BrFN2O2
Molecular Weight365.20 g/mol
Exact Mass364.02
IUPAC Name(E)-2-[(6-bromo-2-pyridinyl)oxy]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCN(C)/C=C(/Oc1cccc(Br)n1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H14BrFN2O2/c1-20(2)10-13(22-15-5-3-4-14(17)19-15)16(21)11-6-8-12(18)9-7-11/h3-10H,1-2H3/b13-10+
InChIKeyMUMFGQVHKVPNTR-JLHYYAGUSA-N
XLogP3.65
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.20
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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)-2-[(6-bromo-2-pyridinyl)oxy]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-2-[(6-bromo-2-pyridinyl)oxy]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one (CID 118173237) is (E)-2-[(6-bromo-2-pyridinyl)oxy]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-2-[(6-bromo-2-pyridinyl)oxy]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-2-[(6-bromo-2-pyridinyl)oxy]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one is CN(C)/C=C(/Oc1cccc(Br)n1)C(=O)c1ccc(F)cc1.
What is the InChIKey of (E)-2-[(6-bromo-2-pyridinyl)oxy]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is MUMFGQVHKVPNTR-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H14BrFN2O2/c1-20(2)10-13(22-15-5-3-4-14(17)19-15)16(21)11-6-8-12(18)9-7-11/h3-10H,1-2H3/b13-10+.
What are the key properties of (E)-2-[(6-bromo-2-pyridinyl)oxy]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one?
(E)-2-[(6-bromo-2-pyridinyl)oxy]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 365.20 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(6-bromo-2-pyridinyl)oxy]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 118173237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).