(E)-4-[4-(imidazol-1-ylmethyl)phenyl]but-3-en-1-ol

C14H16N2O — CID 70049349

IUPAC(E)-4-[4-(imidazol-1-ylmethyl)phenyl]but-3-en-1-ol
SMILESOCC/C=C/c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C14H16N2O/c17-10-2-1-3-13-4-6-14(7-5-13)11-16-9-8-15-12-16/h1,3-9,12,17H,2,10-11H2/b3-1+
InChIKeyGSHHRKKEGJUAOY-HNQUOIGGSA-N
MW228.29 g/mol
LogP2.33
Rot. Bonds5

About (E)-4-[4-(imidazol-1-ylmethyl)phenyl]but-3-en-1-ol

(E)-4-[4-(imidazol-1-ylmethyl)phenyl]but-3-en-1-ol (PubChem CID 70049349) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is (E)-4-[4-(imidazol-1-ylmethyl)phenyl]but-3-en-1-ol.

Molecular Properties

Compound Name(E)-4-[4-(imidazol-1-ylmethyl)phenyl]but-3-en-1-ol
PubChem CID70049349
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name(E)-4-[4-(imidazol-1-ylmethyl)phenyl]but-3-en-1-ol
SMILESOCC/C=C/c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C14H16N2O/c17-10-2-1-3-13-4-6-14(7-5-13)11-16-9-8-15-12-16/h1,3-9,12,17H,2,10-11H2/b3-1+
InChIKeyGSHHRKKEGJUAOY-HNQUOIGGSA-N
XLogP2.33
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(imidazol-1-ylmethyl)phenyl]but-3-en-1-ol?
The IUPAC name of (E)-4-[4-(imidazol-1-ylmethyl)phenyl]but-3-en-1-ol (CID 70049349) is (E)-4-[4-(imidazol-1-ylmethyl)phenyl]but-3-en-1-ol.
What is the SMILES notation for (E)-4-[4-(imidazol-1-ylmethyl)phenyl]but-3-en-1-ol?
The canonical SMILES for (E)-4-[4-(imidazol-1-ylmethyl)phenyl]but-3-en-1-ol is OCC/C=C/c1ccc(Cn2ccnc2)cc1.
What is the InChIKey of (E)-4-[4-(imidazol-1-ylmethyl)phenyl]but-3-en-1-ol?
The InChIKey is GSHHRKKEGJUAOY-HNQUOIGGSA-N. The full InChI is InChI=1S/C14H16N2O/c17-10-2-1-3-13-4-6-14(7-5-13)11-16-9-8-15-12-16/h1,3-9,12,17H,2,10-11H2/b3-1+.
What are the key properties of (E)-4-[4-(imidazol-1-ylmethyl)phenyl]but-3-en-1-ol?
(E)-4-[4-(imidazol-1-ylmethyl)phenyl]but-3-en-1-ol has a molecular weight of 228.29 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(imidazol-1-ylmethyl)phenyl]but-3-en-1-ol is sourced from PubChem (CID 70049349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).