(E)-4-(4-imidazol-1-ylphenyl)but-3-enoic acid

C13H12N2O2 — CID 15045263

IUPAC(E)-4-(4-imidazol-1-ylphenyl)but-3-enoic acid
SMILESO=C(O)C/C=C/c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C13H12N2O2/c16-13(17)3-1-2-11-4-6-12(7-5-11)15-9-8-14-10-15/h1-2,4-10H,3H2,(H,16,17)/b2-1+
InChIKeyDKZHYAPLWXXDGX-OWOJBTEDSA-N
MW228.25 g/mol
LogP2.36
Rot. Bonds4

About (E)-4-(4-imidazol-1-ylphenyl)but-3-enoic acid

(E)-4-(4-imidazol-1-ylphenyl)but-3-enoic acid (PubChem CID 15045263) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is (E)-4-(4-imidazol-1-ylphenyl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-imidazol-1-ylphenyl)but-3-enoic acid
PubChem CID15045263
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name(E)-4-(4-imidazol-1-ylphenyl)but-3-enoic acid
SMILESO=C(O)C/C=C/c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C13H12N2O2/c16-13(17)3-1-2-11-4-6-12(7-5-11)15-9-8-14-10-15/h1-2,4-10H,3H2,(H,16,17)/b2-1+
InChIKeyDKZHYAPLWXXDGX-OWOJBTEDSA-N
XLogP2.36
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-ol
CID 22631238
3-(4-imidazol-1-ylphenyl)prop-2-enoic acid
CID 4961802
(E)-4-[4-(4-oxo-1-pyridinyl)phenyl]but-3-enoic acid
CID 15045273
(E)-4-(4-pyrazol-1-ylphenyl)but-3-enoic acid
CID 15045267
2-[(4-imidazol-1-ylphenyl)methylideneamino]oxyacetic acid
CID 77013453
2-(4-imidazol-1-ylphenyl)acetic acid;hydrochloride
CID 122163959
(E)-3-(4-hydroxyphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 172994200
(4E)-5-(4-imidazol-1-ylphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one
CID 71462183
(E)-4-(4-imidazol-1-ylphenyl)-3-methylbut-3-en-2-one
CID 103090983
3-(4-imidazol-1-ylphenyl)prop-2-enenitrile
CID 76913866
8-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]-8-oxooctanoic acid
CID 23778456
(E)-3-(4-tert-butylphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 19541225

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-imidazol-1-ylphenyl)but-3-enoic acid?
The IUPAC name of (E)-4-(4-imidazol-1-ylphenyl)but-3-enoic acid (CID 15045263) is (E)-4-(4-imidazol-1-ylphenyl)but-3-enoic acid.
What is the SMILES notation for (E)-4-(4-imidazol-1-ylphenyl)but-3-enoic acid?
The canonical SMILES for (E)-4-(4-imidazol-1-ylphenyl)but-3-enoic acid is O=C(O)C/C=C/c1ccc(-n2ccnc2)cc1.
What is the InChIKey of (E)-4-(4-imidazol-1-ylphenyl)but-3-enoic acid?
The InChIKey is DKZHYAPLWXXDGX-OWOJBTEDSA-N. The full InChI is InChI=1S/C13H12N2O2/c16-13(17)3-1-2-11-4-6-12(7-5-11)15-9-8-14-10-15/h1-2,4-10H,3H2,(H,16,17)/b2-1+.
What are the key properties of (E)-4-(4-imidazol-1-ylphenyl)but-3-enoic acid?
(E)-4-(4-imidazol-1-ylphenyl)but-3-enoic acid has a molecular weight of 228.25 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-imidazol-1-ylphenyl)but-3-enoic acid is sourced from PubChem (CID 15045263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).