(E)-3-[4-(imidazol-1-ylmethyl)phenyl]-2-methylprop-2-enoic acid;hydrochloride

C14H15ClN2O2 — CID 12870441

IUPAC(E)-3-[4-(imidazol-1-ylmethyl)phenyl]-2-methylprop-2-enoic acid;hydrochloride
SMILESC/C(=C\c1ccc(Cn2ccnc2)cc1)C(=O)O.Cl
InChIInChI=1S/C14H14N2O2.ClH/c1-11(14(17)18)8-12-2-4-13(5-3-12)9-16-7-6-15-10-16;/h2-8,10H,9H2,1H3,(H,17,18);1H/b11-8+;
InChIKeyVJGKHYJDESGYHO-YGCVIUNWSA-N
MW278.74 g/mol
LogP2.84
Rot. Bonds4

About (E)-3-[4-(imidazol-1-ylmethyl)phenyl]-2-methylprop-2-enoic acid;hydrochloride

(E)-3-[4-(imidazol-1-ylmethyl)phenyl]-2-methylprop-2-enoic acid;hydrochloride (PubChem CID 12870441) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is (E)-3-[4-(imidazol-1-ylmethyl)phenyl]-2-methylprop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-3-[4-(imidazol-1-ylmethyl)phenyl]-2-methylprop-2-enoic acid;hydrochloride
PubChem CID12870441
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name(E)-3-[4-(imidazol-1-ylmethyl)phenyl]-2-methylprop-2-enoic acid;hydrochloride
SMILESC/C(=C\c1ccc(Cn2ccnc2)cc1)C(=O)O.Cl
InChIInChI=1S/C14H14N2O2.ClH/c1-11(14(17)18)8-12-2-4-13(5-3-12)9-16-7-6-15-10-16;/h2-8,10H,9H2,1H3,(H,17,18);1H/b11-8+;
InChIKeyVJGKHYJDESGYHO-YGCVIUNWSA-N
XLogP2.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ozagrel
CID 5282440
1-benzylimidazole-2-carboxylic Acid
CID 1236690
Ozagrel hydrochloride
CID 6438130
1-Benzyl-3-methylimidazolium Chloride
CID 10560335
1-(4-methylbenzyl)-1H-imidazole
CID 12229395
(E)-3-(4-(1H-Imidazol-1-YL)phenyl)acrylic acid
CID 2474210
Ozagrel Sodium
CID 23663942
4-(1H-imidazol-1-ylmethyl)benzoic acid
CID 10330479
1-[4-(Trifluoromethyl)benzyl]-1H-imidazole-2-carboxylic acid
CID 86276970
3-[4-(1-Imidazolylmethyl)phenyl]-2-propenoic acid
CID 4646
3-(2-phenyl-1H-imidazol-1-yl)propanoic acid
CID 644448
Methyl 3-(4-(1H-imidazol-1-yl)phenyl)acrylate
CID 5875469

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(imidazol-1-ylmethyl)phenyl]-2-methylprop-2-enoic acid;hydrochloride?
The IUPAC name of (E)-3-[4-(imidazol-1-ylmethyl)phenyl]-2-methylprop-2-enoic acid;hydrochloride (CID 12870441) is (E)-3-[4-(imidazol-1-ylmethyl)phenyl]-2-methylprop-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-3-[4-(imidazol-1-ylmethyl)phenyl]-2-methylprop-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-3-[4-(imidazol-1-ylmethyl)phenyl]-2-methylprop-2-enoic acid;hydrochloride is C/C(=C\c1ccc(Cn2ccnc2)cc1)C(=O)O.Cl.
What is the InChIKey of (E)-3-[4-(imidazol-1-ylmethyl)phenyl]-2-methylprop-2-enoic acid;hydrochloride?
The InChIKey is VJGKHYJDESGYHO-YGCVIUNWSA-N. The full InChI is InChI=1S/C14H14N2O2.ClH/c1-11(14(17)18)8-12-2-4-13(5-3-12)9-16-7-6-15-10-16;/h2-8,10H,9H2,1H3,(H,17,18);1H/b11-8+;.
What are the key properties of (E)-3-[4-(imidazol-1-ylmethyl)phenyl]-2-methylprop-2-enoic acid;hydrochloride?
(E)-3-[4-(imidazol-1-ylmethyl)phenyl]-2-methylprop-2-enoic acid;hydrochloride has a molecular weight of 278.74 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(imidazol-1-ylmethyl)phenyl]-2-methylprop-2-enoic acid;hydrochloride is sourced from PubChem (CID 12870441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).