(E)-3-[4-(2-pyridin-4-ylethyl)phenyl]prop-2-enoic acid

C16H15NO2 — CID 21254775

IUPAC(E)-3-[4-(2-pyridin-4-ylethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(CCc2ccncc2)cc1
InChIInChI=1S/C16H15NO2/c18-16(19)8-7-14-3-1-13(2-4-14)5-6-15-9-11-17-12-10-15/h1-4,7-12H,5-6H2,(H,18,19)/b8-7+
InChIKeyBGQVZWWCQLKFSI-BQYQJAHWSA-N
MW253.30 g/mol
LogP2.96
Rot. Bonds5

About (E)-3-[4-(2-pyridin-4-ylethyl)phenyl]prop-2-enoic acid

(E)-3-[4-(2-pyridin-4-ylethyl)phenyl]prop-2-enoic acid (PubChem CID 21254775) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is (E)-3-[4-(2-pyridin-4-ylethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-pyridin-4-ylethyl)phenyl]prop-2-enoic acid
PubChem CID21254775
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name(E)-3-[4-(2-pyridin-4-ylethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(CCc2ccncc2)cc1
InChIInChI=1S/C16H15NO2/c18-16(19)8-7-14-3-1-13(2-4-14)5-6-15-9-11-17-12-10-15/h1-4,7-12H,5-6H2,(H,18,19)/b8-7+
InChIKeyBGQVZWWCQLKFSI-BQYQJAHWSA-N
XLogP2.96
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[4-(2-pyridin-4-ylethyl)phenyl]prop-2-enoic acid 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

3-[4-(6-aminohexyl)phenyl]prop-2-enoic acid
CID 175282584
3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid
CID 70212366
3-[4-[(6-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76952602
3-[4-(aminomethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 68848924
6-pyridin-4-ylhex-2-enoic acid
CID 54082671
3-[4-[ethyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 73399082
azanium 4-[(E)-2-carboxyethenyl]phenolate
CID 54720228
(E)-3-(2-pyridin-4-ylethylamino)prop-2-enoic acid
CID 103239978
3-[4-(4-propylphenoxy)phenyl]prop-2-enoic acid
CID 20989085
3-[5-[[methyl(2-pyridin-4-ylethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918686
sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 173012997
(Z)-3-[4-(methylaminomethyl)phenyl]prop-2-enoic acid
CID 146750094

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-pyridin-4-ylethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-pyridin-4-ylethyl)phenyl]prop-2-enoic acid (CID 21254775) is (E)-3-[4-(2-pyridin-4-ylethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-pyridin-4-ylethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-pyridin-4-ylethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(CCc2ccncc2)cc1.
What is the InChIKey of (E)-3-[4-(2-pyridin-4-ylethyl)phenyl]prop-2-enoic acid?
The InChIKey is BGQVZWWCQLKFSI-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H15NO2/c18-16(19)8-7-14-3-1-13(2-4-14)5-6-15-9-11-17-12-10-15/h1-4,7-12H,5-6H2,(H,18,19)/b8-7+.
What are the key properties of (E)-3-[4-(2-pyridin-4-ylethyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(2-pyridin-4-ylethyl)phenyl]prop-2-enoic acid has a molecular weight of 253.30 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-pyridin-4-ylethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 21254775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).