(E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid

C15H12BrNO3 — CID 80633413

IUPAC(E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cnc1Oc1ccccc1Br
InChIInChI=1S/C15H12BrNO3/c1-10-8-11(6-7-14(18)19)9-17-15(10)20-13-5-3-2-4-12(13)16/h2-9H,1H3,(H,18,19)/b7-6+
InChIKeyQUGPYAXPLGUVDK-VOTSOKGWSA-N
MW334.17 g/mol
LogP4.04
Rot. Bonds4

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

(E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid (PubChem CID 80633413) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is (E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid
PubChem CID80633413
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC Name(E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cnc1Oc1ccccc1Br
InChIInChI=1S/C15H12BrNO3/c1-10-8-11(6-7-14(18)19)9-17-15(10)20-13-5-3-2-4-12(13)16/h2-9H,1H3,(H,18,19)/b7-6+
InChIKeyQUGPYAXPLGUVDK-VOTSOKGWSA-N
XLogP4.04
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 54.04
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)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80638506
(E)-3-[6-(4-chloro-2-methylphenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80638498
3-(6-methoxy-5-methyl-3-pyridinyl)prop-2-enoic acid
CID 169460544
6-(2-bromophenoxy)-5-methylpyridin-3-amine
CID 62476241
(E)-3-[6-(2-bromo-4-fluorophenoxy)-3-pyridinyl]prop-2-enoic acid
CID 80632966
3-(4-bromo-3-methylphenyl)prop-2-enoic acid
CID 69114236
(E)-3-[4-bromo-2-(2-bromophenoxy)phenyl]prop-2-enoic acid
CID 43364833
(E)-3-[4-(2-bromobenzoyl)oxy-3,5-dimethylphenyl]prop-2-enoic acid
CID 129451508
3-[3-(2-bromo-4-methylphenoxy)phenyl]prop-2-enoic acid
CID 77013893
3-[4-(4-bromo-2-methylphenoxy)-3-methylphenyl]prop-2-enoic acid
CID 76999983
3-[4-[(5-bromo-3-pyridinyl)oxy]-3-methylphenyl]prop-2-enoic acid
CID 77022550
3-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 53405816

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid (CID 80633413) is (E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)cnc1Oc1ccccc1Br.
What is the InChIKey of (E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid?
The InChIKey is QUGPYAXPLGUVDK-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H12BrNO3/c1-10-8-11(6-7-14(18)19)9-17-15(10)20-13-5-3-2-4-12(13)16/h2-9H,1H3,(H,18,19)/b7-6+.
What are the key properties of (E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid has a molecular weight of 334.17 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80633413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).