(E)-3-[5-(5-bromo-2,3-difluorophenoxy)-3-pyridinyl]prop-2-enoic acid

C14H8BrF2NO3 — CID 107100669

IUPAC(E)-3-[5-(5-bromo-2,3-difluorophenoxy)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cncc(Oc2cc(Br)cc(F)c2F)c1
InChIInChI=1S/C14H8BrF2NO3/c15-9-4-11(16)14(17)12(5-9)21-10-3-8(6-18-7-10)1-2-13(19)20/h1-7H,(H,19,20)/b2-1+
InChIKeyULAQWSCIODASJI-OWOJBTEDSA-N
MW356.12 g/mol
LogP4.01
Rot. Bonds4

About (E)-3-[5-(5-bromo-2,3-difluorophenoxy)-3-pyridinyl]prop-2-enoic acid

(E)-3-[5-(5-bromo-2,3-difluorophenoxy)-3-pyridinyl]prop-2-enoic acid (PubChem CID 107100669) has the molecular formula C14H8BrF2NO3 and a molecular weight of 356.12 g/mol. Its IUPAC name is (E)-3-[5-(5-bromo-2,3-difluorophenoxy)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(5-bromo-2,3-difluorophenoxy)-3-pyridinyl]prop-2-enoic acid
PubChem CID107100669
Molecular FormulaC14H8BrF2NO3
Molecular Weight356.12 g/mol
Exact Mass354.97
IUPAC Name(E)-3-[5-(5-bromo-2,3-difluorophenoxy)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cncc(Oc2cc(Br)cc(F)c2F)c1
InChIInChI=1S/C14H8BrF2NO3/c15-9-4-11(16)14(17)12(5-9)21-10-3-8(6-18-7-10)1-2-13(19)20/h1-7H,(H,19,20)/b2-1+
InChIKeyULAQWSCIODASJI-OWOJBTEDSA-N
XLogP4.01
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.12
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(5-bromo-3-pyridinyl)oxy]-3-chlorophenyl]prop-2-enoic acid
CID 81154684
3-[4-[(5-bromo-3-pyridinyl)oxy]-3-methylphenyl]prop-2-enoic acid
CID 77022550
(Z)-3-(5-fluoro-3-pyridinyl)prop-2-enoic acid
CID 97054332
3-[3-(2,3-difluorophenoxy)phenyl]prop-2-enoic acid
CID 77013854
5-(5-bromo-2,3-difluorophenoxy)-N-propylpyridin-3-amine
CID 107102609
(E)-3-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 43313447
3-[3-(4-bromo-3-fluorophenoxy)phenyl]prop-2-enoic acid
CID 77059471
5-bromo-4-(5-bromo-2,3-difluorophenoxy)pyrimidine
CID 107099541
3-[3-bromo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 53401687
(E)-3-[3-(2-bromo-5-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 106531721
(E)-3-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81150939
6-(5-bromo-2,3-difluorophenoxy)-3-chloropyridine-2-carboxylic acid
CID 107097920

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(5-bromo-2,3-difluorophenoxy)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(5-bromo-2,3-difluorophenoxy)-3-pyridinyl]prop-2-enoic acid (CID 107100669) is (E)-3-[5-(5-bromo-2,3-difluorophenoxy)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(5-bromo-2,3-difluorophenoxy)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(5-bromo-2,3-difluorophenoxy)-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1cncc(Oc2cc(Br)cc(F)c2F)c1.
What is the InChIKey of (E)-3-[5-(5-bromo-2,3-difluorophenoxy)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is ULAQWSCIODASJI-OWOJBTEDSA-N. The full InChI is InChI=1S/C14H8BrF2NO3/c15-9-4-11(16)14(17)12(5-9)21-10-3-8(6-18-7-10)1-2-13(19)20/h1-7H,(H,19,20)/b2-1+.
What are the key properties of (E)-3-[5-(5-bromo-2,3-difluorophenoxy)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[5-(5-bromo-2,3-difluorophenoxy)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 356.12 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(5-bromo-2,3-difluorophenoxy)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 107100669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).