ethyl (E)-3-(3-pyridin-3-ylphenyl)prop-2-enoate

C16H15NO2 — CID 134958875

IUPACethyl (E)-3-(3-pyridin-3-ylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2cccnc2)c1
InChIInChI=1S/C16H15NO2/c1-2-19-16(18)9-8-13-5-3-6-14(11-13)15-7-4-10-17-12-15/h3-12H,2H2,1H3/b9-8+
InChIKeyJLOLNKIQTMBMBI-CMDGGOBGSA-N
MW253.30 g/mol
LogP3.32
Rot. Bonds4

About ethyl (E)-3-(3-pyridin-3-ylphenyl)prop-2-enoate

ethyl (E)-3-(3-pyridin-3-ylphenyl)prop-2-enoate (PubChem CID 134958875) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl (E)-3-(3-pyridin-3-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3-pyridin-3-ylphenyl)prop-2-enoate
PubChem CID134958875
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Nameethyl (E)-3-(3-pyridin-3-ylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2cccnc2)c1
InChIInChI=1S/C16H15NO2/c1-2-19-16(18)9-8-13-5-3-6-14(11-13)15-7-4-10-17-12-15/h3-12H,2H2,1H3/b9-8+
InChIKeyJLOLNKIQTMBMBI-CMDGGOBGSA-N
XLogP3.32
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-(3-pyridin-3-ylphenyl)prop-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3-pyridin-3-ylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(3-pyridin-3-ylphenyl)prop-2-enoate (CID 134958875) is ethyl (E)-3-(3-pyridin-3-ylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3-pyridin-3-ylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(3-pyridin-3-ylphenyl)prop-2-enoate is CCOC(=O)/C=C/c1cccc(-c2cccnc2)c1.
What is the InChIKey of ethyl (E)-3-(3-pyridin-3-ylphenyl)prop-2-enoate?
The InChIKey is JLOLNKIQTMBMBI-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H15NO2/c1-2-19-16(18)9-8-13-5-3-6-14(11-13)15-7-4-10-17-12-15/h3-12H,2H2,1H3/b9-8+.
What are the key properties of ethyl (E)-3-(3-pyridin-3-ylphenyl)prop-2-enoate?
ethyl (E)-3-(3-pyridin-3-ylphenyl)prop-2-enoate has a molecular weight of 253.30 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3-pyridin-3-ylphenyl)prop-2-enoate is sourced from PubChem (CID 134958875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).