(2E)-2-[[4-(pyridin-3-ylmethyl)phenyl]methylidene]butanoic acid;hydrochloride

C17H18ClNO2 — CID 12882199

IUPAC(2E)-2-[[4-(pyridin-3-ylmethyl)phenyl]methylidene]butanoic acid;hydrochloride
SMILESCC/C(=C\c1ccc(Cc2cccnc2)cc1)C(=O)O.Cl
InChIInChI=1S/C17H17NO2.ClH/c1-2-16(17(19)20)11-14-7-5-13(6-8-14)10-15-4-3-9-18-12-15;/h3-9,11-12H,2,10H2,1H3,(H,19,20);1H/b16-11+;
InChIKeyVWHWHPSDCLHAQY-YFMOEUEHSA-N
MW303.79 g/mol
LogP3.97
Rot. Bonds5

About (2E)-2-[[4-(pyridin-3-ylmethyl)phenyl]methylidene]butanoic acid;hydrochloride

(2E)-2-[[4-(pyridin-3-ylmethyl)phenyl]methylidene]butanoic acid;hydrochloride (PubChem CID 12882199) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is (2E)-2-[[4-(pyridin-3-ylmethyl)phenyl]methylidene]butanoic acid;hydrochloride.

Molecular Properties

Compound Name(2E)-2-[[4-(pyridin-3-ylmethyl)phenyl]methylidene]butanoic acid;hydrochloride
PubChem CID12882199
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name(2E)-2-[[4-(pyridin-3-ylmethyl)phenyl]methylidene]butanoic acid;hydrochloride
SMILESCC/C(=C\c1ccc(Cc2cccnc2)cc1)C(=O)O.Cl
InChIInChI=1S/C17H17NO2.ClH/c1-2-16(17(19)20)11-14-7-5-13(6-8-14)10-15-4-3-9-18-12-15;/h3-9,11-12H,2,10H2,1H3,(H,19,20);1H/b16-11+;
InChIKeyVWHWHPSDCLHAQY-YFMOEUEHSA-N
XLogP3.97
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.97
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 (2E)-2-[[4-(pyridin-3-ylmethyl)phenyl]methylidene]butanoic acid;hydrochloride?
The IUPAC name of (2E)-2-[[4-(pyridin-3-ylmethyl)phenyl]methylidene]butanoic acid;hydrochloride (CID 12882199) is (2E)-2-[[4-(pyridin-3-ylmethyl)phenyl]methylidene]butanoic acid;hydrochloride.
What is the SMILES notation for (2E)-2-[[4-(pyridin-3-ylmethyl)phenyl]methylidene]butanoic acid;hydrochloride?
The canonical SMILES for (2E)-2-[[4-(pyridin-3-ylmethyl)phenyl]methylidene]butanoic acid;hydrochloride is CC/C(=C\c1ccc(Cc2cccnc2)cc1)C(=O)O.Cl.
What is the InChIKey of (2E)-2-[[4-(pyridin-3-ylmethyl)phenyl]methylidene]butanoic acid;hydrochloride?
The InChIKey is VWHWHPSDCLHAQY-YFMOEUEHSA-N. The full InChI is InChI=1S/C17H17NO2.ClH/c1-2-16(17(19)20)11-14-7-5-13(6-8-14)10-15-4-3-9-18-12-15;/h3-9,11-12H,2,10H2,1H3,(H,19,20);1H/b16-11+;.
What are the key properties of (2E)-2-[[4-(pyridin-3-ylmethyl)phenyl]methylidene]butanoic acid;hydrochloride?
(2E)-2-[[4-(pyridin-3-ylmethyl)phenyl]methylidene]butanoic acid;hydrochloride has a molecular weight of 303.79 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-(pyridin-3-ylmethyl)phenyl]methylidene]butanoic acid;hydrochloride is sourced from PubChem (CID 12882199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).