(E)-3-[4-[(5-bromo-3-pyridinyl)oxy]-3-chlorophenyl]prop-2-enoic acid

C14H9BrClNO3 — CID 81154684

IUPAC(E)-3-[4-[(5-bromo-3-pyridinyl)oxy]-3-chlorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2cncc(Br)c2)c(Cl)c1
InChIInChI=1S/C14H9BrClNO3/c15-10-6-11(8-17-7-10)20-13-3-1-9(5-12(13)16)2-4-14(18)19/h1-8H,(H,18,19)/b4-2+
InChIKeyZOZXHTWPCMKEHE-DUXPYHPUSA-N
MW354.59 g/mol
LogP4.39
Rot. Bonds4

About (E)-3-[4-[(5-bromo-3-pyridinyl)oxy]-3-chlorophenyl]prop-2-enoic acid

(E)-3-[4-[(5-bromo-3-pyridinyl)oxy]-3-chlorophenyl]prop-2-enoic acid (PubChem CID 81154684) has the molecular formula C14H9BrClNO3 and a molecular weight of 354.59 g/mol. Its IUPAC name is (E)-3-[4-[(5-bromo-3-pyridinyl)oxy]-3-chlorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(5-bromo-3-pyridinyl)oxy]-3-chlorophenyl]prop-2-enoic acid
PubChem CID81154684
Molecular FormulaC14H9BrClNO3
Molecular Weight354.59 g/mol
Exact Mass352.95
IUPAC Name(E)-3-[4-[(5-bromo-3-pyridinyl)oxy]-3-chlorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2cncc(Br)c2)c(Cl)c1
InChIInChI=1S/C14H9BrClNO3/c15-10-6-11(8-17-7-10)20-13-3-1-9(5-12(13)16)2-4-14(18)19/h1-8H,(H,18,19)/b4-2+
InChIKeyZOZXHTWPCMKEHE-DUXPYHPUSA-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

3-[4-[(5-bromo-3-pyridinyl)oxy]-3-methylphenyl]prop-2-enoic acid
CID 77022550
(E)-3-[4-(4-bromophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81154683
(E)-3-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81150939
(E)-3-[6-(4-bromo-2-chlorophenoxy)-3-pyridinyl]prop-2-enoic acid
CID 80633344
(E)-3-[3-chloro-4-(3,4-difluorophenoxy)phenyl]prop-2-enoic acid
CID 81150944
(E)-3-[3-chloro-4-(4-chloro-3-methylphenoxy)phenyl]prop-2-enoic acid
CID 81151324
(E)-3-[4-[(5-bromo-2-pyridinyl)methoxy]-3-chlorophenyl]prop-2-enoic acid
CID 104799294
(E)-3-[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid
CID 116802431
(E)-3-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid
CID 116802460
5-(4-bromo-2-chlorophenoxy)pyridine-3-carboxylic acid
CID 113469480
3-[4-(2-chloro-4-methylphenoxy)-3-methylphenyl]prop-2-enoic acid
CID 77000164
(E)-3-[6-(4-bromo-2-chlorophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80638506

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(5-bromo-3-pyridinyl)oxy]-3-chlorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(5-bromo-3-pyridinyl)oxy]-3-chlorophenyl]prop-2-enoic acid (CID 81154684) is (E)-3-[4-[(5-bromo-3-pyridinyl)oxy]-3-chlorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(5-bromo-3-pyridinyl)oxy]-3-chlorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(5-bromo-3-pyridinyl)oxy]-3-chlorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Oc2cncc(Br)c2)c(Cl)c1.
What is the InChIKey of (E)-3-[4-[(5-bromo-3-pyridinyl)oxy]-3-chlorophenyl]prop-2-enoic acid?
The InChIKey is ZOZXHTWPCMKEHE-DUXPYHPUSA-N. The full InChI is InChI=1S/C14H9BrClNO3/c15-10-6-11(8-17-7-10)20-13-3-1-9(5-12(13)16)2-4-14(18)19/h1-8H,(H,18,19)/b4-2+.
What are the key properties of (E)-3-[4-[(5-bromo-3-pyridinyl)oxy]-3-chlorophenyl]prop-2-enoic acid?
(E)-3-[4-[(5-bromo-3-pyridinyl)oxy]-3-chlorophenyl]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-[4-[(5-bromo-3-pyridinyl)oxy]-3-chlorophenyl]prop-2-enoic acid is sourced from PubChem (CID 81154684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).