(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid

C13H12N2O2 — CID 5282440

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IUPAC(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+
InChIKeySHZKQBHERIJWAO-AATRIKPKSA-N
MW228.25 g/mol
LogP2.03
Rot. Bonds4

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

(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid (PubChem CID 5282440) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
PubChem CID5282440
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+
InChIKeySHZKQBHERIJWAO-AATRIKPKSA-N
XLogP2.03
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 ≤ 52.03
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

1-Benzylimidazole
CID 77918
Ozagrel hydrochloride
CID 6438130
1-benzylimidazole-2-carboxylic Acid
CID 1236690
1-(4-methylbenzyl)-1H-imidazole
CID 12229395
{4-[(1H-Imidazol-1-yl)methyl]phenyl}methanol
CID 15594569
(E)-3-(4-(1H-Imidazol-1-YL)phenyl)acrylic acid
CID 2474210
Ozagrel Sodium
CID 23663942
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
(Z)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 6604437

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid (CID 5282440) is (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1.
What is the InChIKey of (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid?
The InChIKey is SHZKQBHERIJWAO-AATRIKPKSA-N. The full InChI is InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+.
What are the key properties of (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid has a molecular weight of 228.25 g/mol, XLogP of 2.03, 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]prop-2-enoic acid is sourced from PubChem (CID 5282440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).