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

C16H18N2O2 — CID 14514372

IUPAC(E)-3-[3-(1-imidazol-1-ylbutyl)phenyl]prop-2-enoic acid
SMILESCCCC(c1cccc(/C=C/C(=O)O)c1)n1ccnc1
InChIInChI=1S/C16H18N2O2/c1-2-4-15(18-10-9-17-12-18)14-6-3-5-13(11-14)7-8-16(19)20/h3,5-12,15H,2,4H2,1H3,(H,19,20)/b8-7+
InChIKeyODEGCWCBUULIHZ-BQYQJAHWSA-N
MW270.33 g/mol
LogP3.37
Rot. Bonds6

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

(E)-3-[3-(1-imidazol-1-ylbutyl)phenyl]prop-2-enoic acid (PubChem CID 14514372) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is (E)-3-[3-(1-imidazol-1-ylbutyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(1-imidazol-1-ylbutyl)phenyl]prop-2-enoic acid
PubChem CID14514372
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name(E)-3-[3-(1-imidazol-1-ylbutyl)phenyl]prop-2-enoic acid
SMILESCCCC(c1cccc(/C=C/C(=O)O)c1)n1ccnc1
InChIInChI=1S/C16H18N2O2/c1-2-4-15(18-10-9-17-12-18)14-6-3-5-13(11-14)7-8-16(19)20/h3,5-12,15H,2,4H2,1H3,(H,19,20)/b8-7+
InChIKeyODEGCWCBUULIHZ-BQYQJAHWSA-N
XLogP3.37
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.37
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(1-imidazol-1-ylbutyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(1-imidazol-1-ylbutyl)phenyl]prop-2-enoic acid (CID 14514372) is (E)-3-[3-(1-imidazol-1-ylbutyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(1-imidazol-1-ylbutyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(1-imidazol-1-ylbutyl)phenyl]prop-2-enoic acid is CCCC(c1cccc(/C=C/C(=O)O)c1)n1ccnc1.
What is the InChIKey of (E)-3-[3-(1-imidazol-1-ylbutyl)phenyl]prop-2-enoic acid?
The InChIKey is ODEGCWCBUULIHZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-2-4-15(18-10-9-17-12-18)14-6-3-5-13(11-14)7-8-16(19)20/h3,5-12,15H,2,4H2,1H3,(H,19,20)/b8-7+.
What are the key properties of (E)-3-[3-(1-imidazol-1-ylbutyl)phenyl]prop-2-enoic acid?
(E)-3-[3-(1-imidazol-1-ylbutyl)phenyl]prop-2-enoic acid has a molecular weight of 270.33 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(1-imidazol-1-ylbutyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 14514372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).