(E)-3-[6-(4-bromo-2-chlorophenoxy)-3-pyridinyl]prop-2-enoic acid

C14H9BrClNO3 — CID 80633344

IUPAC(E)-3-[6-(4-bromo-2-chlorophenoxy)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2ccc(Br)cc2Cl)nc1
InChIInChI=1S/C14H9BrClNO3/c15-10-3-4-12(11(16)7-10)20-13-5-1-9(8-17-13)2-6-14(18)19/h1-8H,(H,18,19)/b6-2+
InChIKeyGJMHJTORGOSORM-QHHAFSJGSA-N
MW354.59 g/mol
LogP4.39
Rot. Bonds4

About (E)-3-[6-(4-bromo-2-chlorophenoxy)-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-(4-bromo-2-chlorophenoxy)-3-pyridinyl]prop-2-enoic acid (PubChem CID 80633344) has the molecular formula C14H9BrClNO3 and a molecular weight of 354.59 g/mol. Its IUPAC name is (E)-3-[6-(4-bromo-2-chlorophenoxy)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(4-bromo-2-chlorophenoxy)-3-pyridinyl]prop-2-enoic acid
PubChem CID80633344
Molecular FormulaC14H9BrClNO3
Molecular Weight354.59 g/mol
Exact Mass352.95
IUPAC Name(E)-3-[6-(4-bromo-2-chlorophenoxy)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2ccc(Br)cc2Cl)nc1
InChIInChI=1S/C14H9BrClNO3/c15-10-3-4-12(11(16)7-10)20-13-5-1-9(8-17-13)2-6-14(18)19/h1-8H,(H,18,19)/b6-2+
InChIKeyGJMHJTORGOSORM-QHHAFSJGSA-N
XLogP4.39
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.59
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(4-bromo-2-chlorophenoxy)pyridine-3-carbaldehyde
CID 80631140
(E)-3-[6-(4-bromo-2-chlorophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80638506
(E)-3-[6-(2-bromo-4-fluorophenoxy)-3-pyridinyl]prop-2-enoic acid
CID 80632966
(E)-3-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81150939
(E)-3-[4-(4-bromophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81154683
(E)-3-[4-[(5-bromo-2-pyridinyl)methoxy]-3-chlorophenyl]prop-2-enoic acid
CID 104799294
(E)-3-[4-[(5-bromo-3-pyridinyl)oxy]-3-chlorophenyl]prop-2-enoic acid
CID 81154684
(E)-3-[6-(4-fluorophenoxy)-3-pyridinyl]prop-2-enoic acid
CID 21287966
(E)-3-(6-ethoxy-3-pyridinyl)prop-2-enoic acid
CID 67696229
(E)-3-[6-(3,4-dimethylphenoxy)-3-pyridinyl]prop-2-enoic acid
CID 80632890
3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]prop-2-enoic acid
CID 123253497
3-[4-(4-bromo-2-methylphenoxy)-3-methylphenyl]prop-2-enoic acid
CID 76999983

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(4-bromo-2-chlorophenoxy)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(4-bromo-2-chlorophenoxy)-3-pyridinyl]prop-2-enoic acid (CID 80633344) is (E)-3-[6-(4-bromo-2-chlorophenoxy)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(4-bromo-2-chlorophenoxy)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(4-bromo-2-chlorophenoxy)-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Oc2ccc(Br)cc2Cl)nc1.
What is the InChIKey of (E)-3-[6-(4-bromo-2-chlorophenoxy)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is GJMHJTORGOSORM-QHHAFSJGSA-N. The full InChI is InChI=1S/C14H9BrClNO3/c15-10-3-4-12(11(16)7-10)20-13-5-1-9(8-17-13)2-6-14(18)19/h1-8H,(H,18,19)/b6-2+.
What are the key properties of (E)-3-[6-(4-bromo-2-chlorophenoxy)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(4-bromo-2-chlorophenoxy)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 354.59 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(4-bromo-2-chlorophenoxy)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80633344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).