(E)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]prop-2-enoic acid

C13H12N2O2 — CID 116880951

IUPAC(E)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]prop-2-enoic acid
SMILESCc1ccc(-c2cnc(/C=C/C(=O)O)[nH]2)cc1
InChIInChI=1S/C13H12N2O2/c1-9-2-4-10(5-3-9)11-8-14-12(15-11)6-7-13(16)17/h2-8H,1H3,(H,14,15)(H,16,17)/b7-6+
InChIKeyXSVHIVBDLUBJSO-VOTSOKGWSA-N
MW228.25 g/mol
LogP2.48
Rot. Bonds3

About (E)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]prop-2-enoic acid

(E)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]prop-2-enoic acid (PubChem CID 116880951) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is (E)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]prop-2-enoic acid
PubChem CID116880951
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name(E)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]prop-2-enoic acid
SMILESCc1ccc(-c2cnc(/C=C/C(=O)O)[nH]2)cc1
InChIInChI=1S/C13H12N2O2/c1-9-2-4-10(5-3-9)11-8-14-12(15-11)6-7-13(16)17/h2-8H,1H3,(H,14,15)(H,16,17)/b7-6+
InChIKeyXSVHIVBDLUBJSO-VOTSOKGWSA-N
XLogP2.48
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-pyridin-4-yl-1H-imidazol-2-yl)prop-2-enoic acid
CID 116881005
(E)-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)prop-2-enoic acid
CID 116881016
(E)-3-[5-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]prop-2-enoic acid
CID 116880987
5-(4-methylphenyl)-1H-imidazole-2-carbaldehyde
CID 63925966
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
(E)-3-[4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoic acid;hydrochloride
CID 159218702
azane;2-methyl-5-(4-methylphenyl)-1H-imidazole
CID 175302356
2-methyl-5-[4-(4-methylphenyl)phenyl]-1H-imidazole
CID 118357531
(E)-3-[5-(1-methylpiperidin-4-yl)-1H-imidazol-2-yl]prop-2-enoic acid
CID 116881017
5-(4-methylphenyl)-1H-imidazole-2-carbonitrile
CID 14455635
(E)-3-[4-(4-methylphenyl)pyrimidin-2-yl]prop-2-enoic acid
CID 116901699
(E)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 80503569

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]prop-2-enoic acid (CID 116880951) is (E)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]prop-2-enoic acid is Cc1ccc(-c2cnc(/C=C/C(=O)O)[nH]2)cc1.
What is the InChIKey of (E)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]prop-2-enoic acid?
The InChIKey is XSVHIVBDLUBJSO-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-9-2-4-10(5-3-9)11-8-14-12(15-11)6-7-13(16)17/h2-8H,1H3,(H,14,15)(H,16,17)/b7-6+.
What are the key properties of (E)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]prop-2-enoic acid?
(E)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]prop-2-enoic acid has a molecular weight of 228.25 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 116880951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).