(E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride

C16H16ClNO2 — CID 13290145

IUPAC(E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride
SMILESC/C(=C\c1cccc(Cc2ccncc2)c1)C(=O)O.Cl
InChIInChI=1S/C16H15NO2.ClH/c1-12(16(18)19)9-14-3-2-4-15(11-14)10-13-5-7-17-8-6-13;/h2-9,11H,10H2,1H3,(H,18,19);1H/b12-9+;
InChIKeyMYUPJFWIDXDSMS-NBYYMMLRSA-N
MW289.76 g/mol
LogP3.58
Rot. Bonds4

About (E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride

(E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride (PubChem CID 13290145) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is (E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride
PubChem CID13290145
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name(E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride
SMILESC/C(=C\c1cccc(Cc2ccncc2)c1)C(=O)O.Cl
InChIInChI=1S/C16H15NO2.ClH/c1-12(16(18)19)9-14-3-2-4-15(11-14)10-13-5-7-17-8-6-13;/h2-9,11H,10H2,1H3,(H,18,19);1H/b12-9+;
InChIKeyMYUPJFWIDXDSMS-NBYYMMLRSA-N
XLogP3.58
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride 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 (E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride?
The IUPAC name of (E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride (CID 13290145) is (E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride is C/C(=C\c1cccc(Cc2ccncc2)c1)C(=O)O.Cl.
What is the InChIKey of (E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride?
The InChIKey is MYUPJFWIDXDSMS-NBYYMMLRSA-N. The full InChI is InChI=1S/C16H15NO2.ClH/c1-12(16(18)19)9-14-3-2-4-15(11-14)10-13-5-7-17-8-6-13;/h2-9,11H,10H2,1H3,(H,18,19);1H/b12-9+;.
What are the key properties of (E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride?
(E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride has a molecular weight of 289.76 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 13290145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).