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

C16H16ClNO2 — CID 66781094

IUPAC(E)-2-methyl-3-[4-(pyridin-2-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride
SMILESC/C(=C\c1ccc(Cc2ccccn2)cc1)C(=O)O.Cl
InChIInChI=1S/C16H15NO2.ClH/c1-12(16(18)19)10-13-5-7-14(8-6-13)11-15-4-2-3-9-17-15;/h2-10H,11H2,1H3,(H,18,19);1H/b12-10+;
InChIKeyGHVBHSVAYAOSJK-VHPXAQPISA-N
MW289.76 g/mol
LogP3.58
Rot. Bonds4

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

(E)-2-methyl-3-[4-(pyridin-2-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride (PubChem CID 66781094) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is (E)-2-methyl-3-[4-(pyridin-2-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-2-methyl-3-[4-(pyridin-2-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride
PubChem CID66781094
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name(E)-2-methyl-3-[4-(pyridin-2-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride
SMILESC/C(=C\c1ccc(Cc2ccccn2)cc1)C(=O)O.Cl
InChIInChI=1S/C16H15NO2.ClH/c1-12(16(18)19)10-13-5-7-14(8-6-13)11-15-4-2-3-9-17-15;/h2-10H,11H2,1H3,(H,18,19);1H/b12-10+;
InChIKeyGHVBHSVAYAOSJK-VHPXAQPISA-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'}

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Related Compounds

2-benzylpyridine;(Z)-but-2-enedioic acid
CID 5356234
3-[4-(hydroxymethyl)phenyl]-2-methylprop-2-enoic acid
CID 67022405
3-[4-(pyridin-2-ylmethyl)phenyl]propanoic acid
CID 19840714
2-methyl-3-[4-[[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-pyridinyl]methyl]phenyl]prop-2-enoic acid
CID 139680861
(E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 13290145
(E)-2-methyl-3-[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]prop-2-enoic acid
CID 70495409
[4-(pyridin-2-ylmethyl)phenyl] carbamate
CID 174850668
4-(dimethylamino)-4-[4-(pyridin-2-ylmethyl)phenyl]butan-2-one
CID 59078586
(E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid
CID 13290144
acetic acid;2-ethylpyridine
CID 70072313
3-(4-anilinophenyl)-2-methylprop-2-enoic acid
CID 54444662
ethyl (E)-3-[4-[(2-chloro-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate
CID 88708255

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-[4-(pyridin-2-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride?
The IUPAC name of (E)-2-methyl-3-[4-(pyridin-2-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride (CID 66781094) is (E)-2-methyl-3-[4-(pyridin-2-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-2-methyl-3-[4-(pyridin-2-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-2-methyl-3-[4-(pyridin-2-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride is C/C(=C\c1ccc(Cc2ccccn2)cc1)C(=O)O.Cl.
What is the InChIKey of (E)-2-methyl-3-[4-(pyridin-2-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride?
The InChIKey is GHVBHSVAYAOSJK-VHPXAQPISA-N. The full InChI is InChI=1S/C16H15NO2.ClH/c1-12(16(18)19)10-13-5-7-14(8-6-13)11-15-4-2-3-9-17-15;/h2-10H,11H2,1H3,(H,18,19);1H/b12-10+;.
What are the key properties of (E)-2-methyl-3-[4-(pyridin-2-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride?
(E)-2-methyl-3-[4-(pyridin-2-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-[4-(pyridin-2-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 66781094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).