(E)-3-(1,3-benzodioxol-4-yl)-1-(4-bromo-2-fluoro-3-pyridinyl)prop-2-en-1-one

C15H9BrFNO3 — CID 166431351

IUPAC(E)-3-(1,3-benzodioxol-4-yl)-1-(4-bromo-2-fluoro-3-pyridinyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc2c1OCO2)c1c(Br)ccnc1F
InChIInChI=1S/C15H9BrFNO3/c16-10-6-7-18-15(17)13(10)11(19)5-4-9-2-1-3-12-14(9)21-8-20-12/h1-7H,8H2/b5-4+
InChIKeyVZZOHHVYGMMDAK-SNAWJCMRSA-N
MW350.14 g/mol
LogP3.61
Rot. Bonds3

About (E)-3-(1,3-benzodioxol-4-yl)-1-(4-bromo-2-fluoro-3-pyridinyl)prop-2-en-1-one

(E)-3-(1,3-benzodioxol-4-yl)-1-(4-bromo-2-fluoro-3-pyridinyl)prop-2-en-1-one (PubChem CID 166431351) has the molecular formula C15H9BrFNO3 and a molecular weight of 350.14 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-4-yl)-1-(4-bromo-2-fluoro-3-pyridinyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-4-yl)-1-(4-bromo-2-fluoro-3-pyridinyl)prop-2-en-1-one
PubChem CID166431351
Molecular FormulaC15H9BrFNO3
Molecular Weight350.14 g/mol
Exact Mass348.97
IUPAC Name(E)-3-(1,3-benzodioxol-4-yl)-1-(4-bromo-2-fluoro-3-pyridinyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc2c1OCO2)c1c(Br)ccnc1F
InChIInChI=1S/C15H9BrFNO3/c16-10-6-7-18-15(17)13(10)11(19)5-4-9-2-1-3-12-14(9)21-8-20-12/h1-7H,8H2/b5-4+
InChIKeyVZZOHHVYGMMDAK-SNAWJCMRSA-N
XLogP3.61
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.14
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1,3-benzodioxol-4-yl)-1-(4-bromo-2-fluoro-3-pyridinyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-4-yl)-1-(4-bromo-2-fluoro-3-pyridinyl)prop-2-en-1-one (CID 166431351) is (E)-3-(1,3-benzodioxol-4-yl)-1-(4-bromo-2-fluoro-3-pyridinyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-4-yl)-1-(4-bromo-2-fluoro-3-pyridinyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-4-yl)-1-(4-bromo-2-fluoro-3-pyridinyl)prop-2-en-1-one is O=C(/C=C/c1cccc2c1OCO2)c1c(Br)ccnc1F.
What is the InChIKey of (E)-3-(1,3-benzodioxol-4-yl)-1-(4-bromo-2-fluoro-3-pyridinyl)prop-2-en-1-one?
The InChIKey is VZZOHHVYGMMDAK-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H9BrFNO3/c16-10-6-7-18-15(17)13(10)11(19)5-4-9-2-1-3-12-14(9)21-8-20-12/h1-7H,8H2/b5-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-4-yl)-1-(4-bromo-2-fluoro-3-pyridinyl)prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-4-yl)-1-(4-bromo-2-fluoro-3-pyridinyl)prop-2-en-1-one has a molecular weight of 350.14 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-4-yl)-1-(4-bromo-2-fluoro-3-pyridinyl)prop-2-en-1-one is sourced from PubChem (CID 166431351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).