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

C13H11FN2O2 — CID 82295029

IUPAC(E)-3-[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]prop-2-enoic acid
SMILESCc1[nH]c(-c2ccc(F)cc2)nc1/C=C/C(=O)O
InChIInChI=1S/C13H11FN2O2/c1-8-11(6-7-12(17)18)16-13(15-8)9-2-4-10(14)5-3-9/h2-7H,1H3,(H,15,16)(H,17,18)/b7-6+
InChIKeyALHHFIYIJXVBEL-VOTSOKGWSA-N
MW246.24 g/mol
LogP2.62
Rot. Bonds3

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

(E)-3-[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]prop-2-enoic acid (PubChem CID 82295029) has the molecular formula C13H11FN2O2 and a molecular weight of 246.24 g/mol. Its IUPAC name is (E)-3-[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]prop-2-enoic acid
PubChem CID82295029
Molecular FormulaC13H11FN2O2
Molecular Weight246.24 g/mol
Exact Mass246.08
IUPAC Name(E)-3-[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]prop-2-enoic acid
SMILESCc1[nH]c(-c2ccc(F)cc2)nc1/C=C/C(=O)O
InChIInChI=1S/C13H11FN2O2/c1-8-11(6-7-12(17)18)16-13(15-8)9-2-4-10(14)5-3-9/h2-7H,1H3,(H,15,16)(H,17,18)/b7-6+
InChIKeyALHHFIYIJXVBEL-VOTSOKGWSA-N
XLogP2.62
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 52.62
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-[2-(3-methoxyphenyl)-5-methyl-1H-imidazol-4-yl]prop-2-enoic acid
CID 82300310
ethyl 2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445087
(E)-3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 69205590
(E)-3-(2,4-diphenyl-1H-imidazol-5-yl)prop-2-enoic acid
CID 139657150
(E)-3-[5-fluoro-2-(4-fluorophenyl)phenyl]prop-2-enoic acid
CID 46312483
(E)-3-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)prop-2-enoic acid
CID 82530341
3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluorophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid
CID 85051052
(E)-3-(7-fluoroisoquinolin-1-yl)prop-2-enoic acid
CID 82580117
2-(4-fluorophenyl)-4-methyl-1H-pyrimidin-6-one
CID 135629608
(E)-3-[4-[[6-(4-fluorophenyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enoic acid
CID 58740600
3-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]prop-2-enoic acid
CID 168551832
N-(2-fluorophenyl)-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
CID 66898481

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]prop-2-enoic acid (CID 82295029) is (E)-3-[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]prop-2-enoic acid is Cc1[nH]c(-c2ccc(F)cc2)nc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]prop-2-enoic acid?
The InChIKey is ALHHFIYIJXVBEL-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H11FN2O2/c1-8-11(6-7-12(17)18)16-13(15-8)9-2-4-10(14)5-3-9/h2-7H,1H3,(H,15,16)(H,17,18)/b7-6+.
What are the key properties of (E)-3-[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]prop-2-enoic acid?
(E)-3-[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]prop-2-enoic acid has a molecular weight of 246.24 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 82295029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).