[6-[(E)-3-oxo-3-phenylprop-1-enyl]-3-pyridinyl] pyridine-3-carboxylate

C20H14N2O3 — CID 11587956

IUPAC[6-[(E)-3-oxo-3-phenylprop-1-enyl]-3-pyridinyl] pyridine-3-carboxylate
SMILESO=C(/C=C/c1ccc(OC(=O)c2cccnc2)cn1)c1ccccc1
InChIInChI=1S/C20H14N2O3/c23-19(15-5-2-1-3-6-15)11-9-17-8-10-18(14-22-17)25-20(24)16-7-4-12-21-13-16/h1-14H/b11-9+
InChIKeyNEJDHPVMVNBEFY-PKNBQFBNSA-N
MW330.34 g/mol
LogP3.59
Rot. Bonds5

About [6-[(E)-3-oxo-3-phenylprop-1-enyl]-3-pyridinyl] pyridine-3-carboxylate

[6-[(E)-3-oxo-3-phenylprop-1-enyl]-3-pyridinyl] pyridine-3-carboxylate (PubChem CID 11587956) has the molecular formula C20H14N2O3 and a molecular weight of 330.34 g/mol. Its IUPAC name is [6-[(E)-3-oxo-3-phenylprop-1-enyl]-3-pyridinyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[6-[(E)-3-oxo-3-phenylprop-1-enyl]-3-pyridinyl] pyridine-3-carboxylate
PubChem CID11587956
Molecular FormulaC20H14N2O3
Molecular Weight330.34 g/mol
Exact Mass330.10
IUPAC Name[6-[(E)-3-oxo-3-phenylprop-1-enyl]-3-pyridinyl] pyridine-3-carboxylate
SMILESO=C(/C=C/c1ccc(OC(=O)c2cccnc2)cn1)c1ccccc1
InChIInChI=1S/C20H14N2O3/c23-19(15-5-2-1-3-6-15)11-9-17-8-10-18(14-22-17)25-20(24)16-7-4-12-21-13-16/h1-14H/b11-9+
InChIKeyNEJDHPVMVNBEFY-PKNBQFBNSA-N
XLogP3.59
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [6-[(E)-3-oxo-3-phenylprop-1-enyl]-3-pyridinyl] pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-pyridin-2-yl-1-pyridin-3-ylprop-2-en-1-one
CID 19553305
(E)-1-phenyl-3-pyridin-3-ylprop-2-en-1-one
CID 5354062
tripyridin-3-yl benzene-1,3,5-tricarboxylate
CID 102031459
[4-(trifluoromethyl)phenyl] pyridine-3-carboxylate
CID 144826285
[4-[2-[4-(pyridine-3-carbonyloxy)phenyl]propan-2-yl]phenyl] pyridine-3-carboxylate
CID 143295280
acetic acid;copper;bis((E)-3-phenyl-1-pyridin-3-ylprop-2-en-1-one)
CID 134081608
ethane;(E)-1-phenyl-3-pyridin-2-ylprop-2-en-1-one
CID 91594762
[4-[(phenylhydrazinylidene)methyl]phenyl] pyridine-3-carboxylate
CID 3277359
3-(2-bromophenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 78574297
(E)-3-(2-bromophenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 7946379
(Z)-4-oxo-4-pyridin-3-ylbut-2-enoic acid
CID 167311390
4-oxo-4-pyridin-3-ylbut-2-enoic acid
CID 53427422

Frequently Asked Questions

What is the IUPAC name of [6-[(E)-3-oxo-3-phenylprop-1-enyl]-3-pyridinyl] pyridine-3-carboxylate?
The IUPAC name of [6-[(E)-3-oxo-3-phenylprop-1-enyl]-3-pyridinyl] pyridine-3-carboxylate (CID 11587956) is [6-[(E)-3-oxo-3-phenylprop-1-enyl]-3-pyridinyl] pyridine-3-carboxylate.
What is the SMILES notation for [6-[(E)-3-oxo-3-phenylprop-1-enyl]-3-pyridinyl] pyridine-3-carboxylate?
The canonical SMILES for [6-[(E)-3-oxo-3-phenylprop-1-enyl]-3-pyridinyl] pyridine-3-carboxylate is O=C(/C=C/c1ccc(OC(=O)c2cccnc2)cn1)c1ccccc1.
What is the InChIKey of [6-[(E)-3-oxo-3-phenylprop-1-enyl]-3-pyridinyl] pyridine-3-carboxylate?
The InChIKey is NEJDHPVMVNBEFY-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H14N2O3/c23-19(15-5-2-1-3-6-15)11-9-17-8-10-18(14-22-17)25-20(24)16-7-4-12-21-13-16/h1-14H/b11-9+.
What are the key properties of [6-[(E)-3-oxo-3-phenylprop-1-enyl]-3-pyridinyl] pyridine-3-carboxylate?
[6-[(E)-3-oxo-3-phenylprop-1-enyl]-3-pyridinyl] pyridine-3-carboxylate has a molecular weight of 330.34 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(E)-3-oxo-3-phenylprop-1-enyl]-3-pyridinyl] pyridine-3-carboxylate is sourced from PubChem (CID 11587956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).