(E)-2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride

C17H18ClNO2 — CID 12904594

IUPAC(E)-2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride
SMILESC/C(=C\c1ccc(C(C)c2cccnc2)cc1)C(=O)O.Cl
InChIInChI=1S/C17H17NO2.ClH/c1-12(17(19)20)10-14-5-7-15(8-6-14)13(2)16-4-3-9-18-11-16;/h3-11,13H,1-2H3,(H,19,20);1H/b12-10+;
InChIKeyQTZHEOKTZJLNHS-VHPXAQPISA-N
MW303.79 g/mol
LogP4.14
Rot. Bonds4

About (E)-2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride

(E)-2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride (PubChem CID 12904594) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is (E)-2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride
PubChem CID12904594
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name(E)-2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride
SMILESC/C(=C\c1ccc(C(C)c2cccnc2)cc1)C(=O)O.Cl
InChIInChI=1S/C17H17NO2.ClH/c1-12(17(19)20)10-14-5-7-15(8-6-14)13(2)16-4-3-9-18-11-16;/h3-11,13H,1-2H3,(H,19,20);1H/b12-10+;
InChIKeyQTZHEOKTZJLNHS-VHPXAQPISA-N
XLogP4.14
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.14
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)-2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride?
The IUPAC name of (E)-2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride (CID 12904594) is (E)-2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride is C/C(=C\c1ccc(C(C)c2cccnc2)cc1)C(=O)O.Cl.
What is the InChIKey of (E)-2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride?
The InChIKey is QTZHEOKTZJLNHS-VHPXAQPISA-N. The full InChI is InChI=1S/C17H17NO2.ClH/c1-12(17(19)20)10-14-5-7-15(8-6-14)13(2)16-4-3-9-18-11-16;/h3-11,13H,1-2H3,(H,19,20);1H/b12-10+;.
What are the key properties of (E)-2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride?
(E)-2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride has a molecular weight of 303.79 g/mol, XLogP of 4.14, 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-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 12904594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).