(E)-3-(3-pyridin-2-ylphenyl)but-2-enoic acid

C15H13NO2 — CID 82544253

IUPAC(E)-3-(3-pyridin-2-ylphenyl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1cccc(-c2ccccn2)c1
InChIInChI=1S/C15H13NO2/c1-11(9-15(17)18)12-5-4-6-13(10-12)14-7-2-3-8-16-14/h2-10H,1H3,(H,17,18)/b11-9+
InChIKeyVVLWZTMFPLJVRO-PKNBQFBNSA-N
MW239.27 g/mol
LogP3.24
Rot. Bonds3

About (E)-3-(3-pyridin-2-ylphenyl)but-2-enoic acid

(E)-3-(3-pyridin-2-ylphenyl)but-2-enoic acid (PubChem CID 82544253) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is (E)-3-(3-pyridin-2-ylphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-pyridin-2-ylphenyl)but-2-enoic acid
PubChem CID82544253
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC Name(E)-3-(3-pyridin-2-ylphenyl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1cccc(-c2ccccn2)c1
InChIInChI=1S/C15H13NO2/c1-11(9-15(17)18)12-5-4-6-13(10-12)14-7-2-3-8-16-14/h2-10H,1H3,(H,17,18)/b11-9+
InChIKeyVVLWZTMFPLJVRO-PKNBQFBNSA-N
XLogP3.24
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-pyridin-2-ylphenyl)but-2-enoic acid?
The IUPAC name of (E)-3-(3-pyridin-2-ylphenyl)but-2-enoic acid (CID 82544253) is (E)-3-(3-pyridin-2-ylphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-3-(3-pyridin-2-ylphenyl)but-2-enoic acid?
The canonical SMILES for (E)-3-(3-pyridin-2-ylphenyl)but-2-enoic acid is C/C(=C\C(=O)O)c1cccc(-c2ccccn2)c1.
What is the InChIKey of (E)-3-(3-pyridin-2-ylphenyl)but-2-enoic acid?
The InChIKey is VVLWZTMFPLJVRO-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H13NO2/c1-11(9-15(17)18)12-5-4-6-13(10-12)14-7-2-3-8-16-14/h2-10H,1H3,(H,17,18)/b11-9+.
What are the key properties of (E)-3-(3-pyridin-2-ylphenyl)but-2-enoic acid?
(E)-3-(3-pyridin-2-ylphenyl)but-2-enoic acid has a molecular weight of 239.27 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-pyridin-2-ylphenyl)but-2-enoic acid is sourced from PubChem (CID 82544253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).