(E)-3-[6-(4-bromo-2-chlorophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid

C15H11BrClNO3 — CID 80638506

IUPAC(E)-3-[6-(4-bromo-2-chlorophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cnc1Oc1ccc(Br)cc1Cl
InChIInChI=1S/C15H11BrClNO3/c1-9-6-10(2-5-14(19)20)8-18-15(9)21-13-4-3-11(16)7-12(13)17/h2-8H,1H3,(H,19,20)/b5-2+
InChIKeyJVLZIXQARCKAOK-GORDUTHDSA-N
MW368.61 g/mol
LogP4.70
Rot. Bonds4

About (E)-3-[6-(4-bromo-2-chlorophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-(4-bromo-2-chlorophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid (PubChem CID 80638506) has the molecular formula C15H11BrClNO3 and a molecular weight of 368.61 g/mol. Its IUPAC name is (E)-3-[6-(4-bromo-2-chlorophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(4-bromo-2-chlorophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid
PubChem CID80638506
Molecular FormulaC15H11BrClNO3
Molecular Weight368.61 g/mol
Exact Mass366.96
IUPAC Name(E)-3-[6-(4-bromo-2-chlorophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cnc1Oc1ccc(Br)cc1Cl
InChIInChI=1S/C15H11BrClNO3/c1-9-6-10(2-5-14(19)20)8-18-15(9)21-13-4-3-11(16)7-12(13)17/h2-8H,1H3,(H,19,20)/b5-2+
InChIKeyJVLZIXQARCKAOK-GORDUTHDSA-N
XLogP4.70
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.61
LogP ≤ 54.70
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

(E)-3-[6-(4-bromo-2-chlorophenoxy)-3-pyridinyl]prop-2-enoic acid
CID 80633344
(E)-3-[6-(4-chloro-2-methylphenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80638498
(E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80633413
3-(6-methoxy-5-methyl-3-pyridinyl)prop-2-enoic acid
CID 169460544
3-[4-(4-bromo-2-methylphenoxy)-3-methylphenyl]prop-2-enoic acid
CID 76999983
3-[4-(2-chloro-4-methylphenoxy)-3-methylphenyl]prop-2-enoic acid
CID 77000164
(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-[3-(5-bromo-2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid
CID 105407763
(E)-3-[4-[(5-bromo-3-pyridinyl)oxy]-3-chlorophenyl]prop-2-enoic acid
CID 81154684
5-amino-6-(4-bromo-2-chlorophenoxy)pyridine-3-carboxylic acid
CID 81440012

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(4-bromo-2-chlorophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(4-bromo-2-chlorophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid (CID 80638506) is (E)-3-[6-(4-bromo-2-chlorophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(4-bromo-2-chlorophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(4-bromo-2-chlorophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)cnc1Oc1ccc(Br)cc1Cl.
What is the InChIKey of (E)-3-[6-(4-bromo-2-chlorophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid?
The InChIKey is JVLZIXQARCKAOK-GORDUTHDSA-N. The full InChI is InChI=1S/C15H11BrClNO3/c1-9-6-10(2-5-14(19)20)8-18-15(9)21-13-4-3-11(16)7-12(13)17/h2-8H,1H3,(H,19,20)/b5-2+.
What are the key properties of (E)-3-[6-(4-bromo-2-chlorophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(4-bromo-2-chlorophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid has a molecular weight of 368.61 g/mol, XLogP of 4.70, 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)-5-methyl-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80638506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).