4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid

C13H12N2O2 — CID 12870436

IUPAC4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/Cn2ccnc2)cc1
InChIInChI=1S/C13H12N2O2/c16-13(17)12-5-3-11(4-6-12)2-1-8-15-9-7-14-10-15/h1-7,9-10H,8H2,(H,16,17)/b2-1+
InChIKeyFDCZNTRDFIFBDU-OWOJBTEDSA-N
MW228.25 g/mol
LogP2.29
Rot. Bonds4

About 4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid

4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid (PubChem CID 12870436) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid
PubChem CID12870436
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/Cn2ccnc2)cc1
InChIInChI=1S/C13H12N2O2/c16-13(17)12-5-3-11(4-6-12)2-1-8-15-9-7-14-10-15/h1-7,9-10H,8H2,(H,16,17)/b2-1+
InChIKeyFDCZNTRDFIFBDU-OWOJBTEDSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid (CID 12870436) is 4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid is O=C(O)c1ccc(/C=C/Cn2ccnc2)cc1.
What is the InChIKey of 4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid?
The InChIKey is FDCZNTRDFIFBDU-OWOJBTEDSA-N. The full InChI is InChI=1S/C13H12N2O2/c16-13(17)12-5-3-11(4-6-12)2-1-8-15-9-7-14-10-15/h1-7,9-10H,8H2,(H,16,17)/b2-1+.
What are the key properties of 4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid?
4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid has a molecular weight of 228.25 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid is sourced from PubChem (CID 12870436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).