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

C17H18ClNO2 — CID 45259314

IUPAC(E)-3-[3-methyl-4-(pyridin-3-ylmethyl)phenyl]but-2-enoic acid;hydrochloride
SMILESC/C(=C\C(=O)O)c1ccc(Cc2cccnc2)c(C)c1.Cl
InChIInChI=1S/C17H17NO2.ClH/c1-12-8-15(13(2)9-17(19)20)5-6-16(12)10-14-4-3-7-18-11-14;/h3-9,11H,10H2,1-2H3,(H,19,20);1H/b13-9+;
InChIKeyYDABCOIWGJWFKN-KJEVSKRMSA-N
MW303.79 g/mol
LogP3.89
Rot. Bonds4

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

(E)-3-[3-methyl-4-(pyridin-3-ylmethyl)phenyl]but-2-enoic acid;hydrochloride (PubChem CID 45259314) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is (E)-3-[3-methyl-4-(pyridin-3-ylmethyl)phenyl]but-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-3-[3-methyl-4-(pyridin-3-ylmethyl)phenyl]but-2-enoic acid;hydrochloride
PubChem CID45259314
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name(E)-3-[3-methyl-4-(pyridin-3-ylmethyl)phenyl]but-2-enoic acid;hydrochloride
SMILESC/C(=C\C(=O)O)c1ccc(Cc2cccnc2)c(C)c1.Cl
InChIInChI=1S/C17H17NO2.ClH/c1-12-8-15(13(2)9-17(19)20)5-6-16(12)10-14-4-3-7-18-11-14;/h3-9,11H,10H2,1-2H3,(H,19,20);1H/b13-9+;
InChIKeyYDABCOIWGJWFKN-KJEVSKRMSA-N
XLogP3.89
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 ≤ 53.89
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)-3-[3-methyl-4-(pyridin-3-ylmethyl)phenyl]but-2-enoic acid;hydrochloride?
The IUPAC name of (E)-3-[3-methyl-4-(pyridin-3-ylmethyl)phenyl]but-2-enoic acid;hydrochloride (CID 45259314) is (E)-3-[3-methyl-4-(pyridin-3-ylmethyl)phenyl]but-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-3-[3-methyl-4-(pyridin-3-ylmethyl)phenyl]but-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-3-[3-methyl-4-(pyridin-3-ylmethyl)phenyl]but-2-enoic acid;hydrochloride is C/C(=C\C(=O)O)c1ccc(Cc2cccnc2)c(C)c1.Cl.
What is the InChIKey of (E)-3-[3-methyl-4-(pyridin-3-ylmethyl)phenyl]but-2-enoic acid;hydrochloride?
The InChIKey is YDABCOIWGJWFKN-KJEVSKRMSA-N. The full InChI is InChI=1S/C17H17NO2.ClH/c1-12-8-15(13(2)9-17(19)20)5-6-16(12)10-14-4-3-7-18-11-14;/h3-9,11H,10H2,1-2H3,(H,19,20);1H/b13-9+;.
What are the key properties of (E)-3-[3-methyl-4-(pyridin-3-ylmethyl)phenyl]but-2-enoic acid;hydrochloride?
(E)-3-[3-methyl-4-(pyridin-3-ylmethyl)phenyl]but-2-enoic acid;hydrochloride has a molecular weight of 303.79 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methyl-4-(pyridin-3-ylmethyl)phenyl]but-2-enoic acid;hydrochloride is sourced from PubChem (CID 45259314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).