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

C14H14N2O3 — CID 82300310

IUPAC(E)-3-[2-(3-methoxyphenyl)-5-methyl-1H-imidazol-4-yl]prop-2-enoic acid
SMILESCOc1cccc(-c2nc(/C=C/C(=O)O)c(C)[nH]2)c1
InChIInChI=1S/C14H14N2O3/c1-9-12(6-7-13(17)18)16-14(15-9)10-4-3-5-11(8-10)19-2/h3-8H,1-2H3,(H,15,16)(H,17,18)/b7-6+
InChIKeyVSQFLIRJAUSSKF-VOTSOKGWSA-N
MW258.28 g/mol
LogP2.49
Rot. Bonds4

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

(E)-3-[2-(3-methoxyphenyl)-5-methyl-1H-imidazol-4-yl]prop-2-enoic acid (PubChem CID 82300310) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is (E)-3-[2-(3-methoxyphenyl)-5-methyl-1H-imidazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3-methoxyphenyl)-5-methyl-1H-imidazol-4-yl]prop-2-enoic acid
PubChem CID82300310
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name(E)-3-[2-(3-methoxyphenyl)-5-methyl-1H-imidazol-4-yl]prop-2-enoic acid
SMILESCOc1cccc(-c2nc(/C=C/C(=O)O)c(C)[nH]2)c1
InChIInChI=1S/C14H14N2O3/c1-9-12(6-7-13(17)18)16-14(15-9)10-4-3-5-11(8-10)19-2/h3-8H,1-2H3,(H,15,16)(H,17,18)/b7-6+
InChIKeyVSQFLIRJAUSSKF-VOTSOKGWSA-N
XLogP2.49
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-methoxyphenyl)-5-methyl-1H-imidazol-4-yl]propanoic acid
CID 82301525
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(3-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide
CID 75433034
(E)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 80503596
3-[2-(3-methoxyphenyl)-5-methyl-1H-imidazol-4-yl]pyridine
CID 174519203
2-(3-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid
CID 82821325
2-(3-methoxyphenyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475731
(E)-3-[3-(4-methoxyphenyl)phenyl]prop-2-enoic acid
CID 11161124
3-methoxybutyl 2-(3-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 71905690
2-(3-methoxyphenyl)-4-phenyl-1H-benzimidazole
CID 67700027
2-(3-methoxyphenyl)-3H-quinazolin-4-one
CID 135486399
2-(3-methoxyphenyl)-5-methyl-N-(1-propan-2-ylpyrazol-4-yl)-1H-imidazole-4-carboxamide
CID 75389681
(E)-3-[3-ethyl-6-(3-methoxyphenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 39196050

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3-methoxyphenyl)-5-methyl-1H-imidazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3-methoxyphenyl)-5-methyl-1H-imidazol-4-yl]prop-2-enoic acid (CID 82300310) is (E)-3-[2-(3-methoxyphenyl)-5-methyl-1H-imidazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3-methoxyphenyl)-5-methyl-1H-imidazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3-methoxyphenyl)-5-methyl-1H-imidazol-4-yl]prop-2-enoic acid is COc1cccc(-c2nc(/C=C/C(=O)O)c(C)[nH]2)c1.
What is the InChIKey of (E)-3-[2-(3-methoxyphenyl)-5-methyl-1H-imidazol-4-yl]prop-2-enoic acid?
The InChIKey is VSQFLIRJAUSSKF-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-9-12(6-7-13(17)18)16-14(15-9)10-4-3-5-11(8-10)19-2/h3-8H,1-2H3,(H,15,16)(H,17,18)/b7-6+.
What are the key properties of (E)-3-[2-(3-methoxyphenyl)-5-methyl-1H-imidazol-4-yl]prop-2-enoic acid?
(E)-3-[2-(3-methoxyphenyl)-5-methyl-1H-imidazol-4-yl]prop-2-enoic acid has a molecular weight of 258.28 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3-methoxyphenyl)-5-methyl-1H-imidazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 82300310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).