(E,2S)-4-(4-iodophenyl)-2-(2-propan-2-ylimidazol-1-yl)but-3-en-1-ol

C16H19IN2O — CID 177227614

IUPAC(E,2S)-4-(4-iodophenyl)-2-(2-propan-2-ylimidazol-1-yl)but-3-en-1-ol
SMILESCC(C)c1nccn1[C@@H](/C=C/c1ccc(I)cc1)CO
InChIInChI=1S/C16H19IN2O/c1-12(2)16-18-9-10-19(16)15(11-20)8-5-13-3-6-14(17)7-4-13/h3-10,12,15,20H,11H2,1-2H3/b8-5+/t15-/m0/s1
InChIKeyBJEATBDTLCQPSJ-PXTSUWAFSA-N
MW382.25 g/mol
LogP3.86
Rot. Bonds5

About (E,2S)-4-(4-iodophenyl)-2-(2-propan-2-ylimidazol-1-yl)but-3-en-1-ol

(E,2S)-4-(4-iodophenyl)-2-(2-propan-2-ylimidazol-1-yl)but-3-en-1-ol (PubChem CID 177227614) has the molecular formula C16H19IN2O and a molecular weight of 382.25 g/mol. Its IUPAC name is (E,2S)-4-(4-iodophenyl)-2-(2-propan-2-ylimidazol-1-yl)but-3-en-1-ol.

Molecular Properties

Compound Name(E,2S)-4-(4-iodophenyl)-2-(2-propan-2-ylimidazol-1-yl)but-3-en-1-ol
PubChem CID177227614
Molecular FormulaC16H19IN2O
Molecular Weight382.25 g/mol
Exact Mass382.05
IUPAC Name(E,2S)-4-(4-iodophenyl)-2-(2-propan-2-ylimidazol-1-yl)but-3-en-1-ol
SMILESCC(C)c1nccn1[C@@H](/C=C/c1ccc(I)cc1)CO
InChIInChI=1S/C16H19IN2O/c1-12(2)16-18-9-10-19(16)15(11-20)8-5-13-3-6-14(17)7-4-13/h3-10,12,15,20H,11H2,1-2H3/b8-5+/t15-/m0/s1
InChIKeyBJEATBDTLCQPSJ-PXTSUWAFSA-N
XLogP3.86
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S)-4-(4-iodophenyl)-2-(2-propan-2-ylimidazol-1-yl)but-3-en-1-ol?
The IUPAC name of (E,2S)-4-(4-iodophenyl)-2-(2-propan-2-ylimidazol-1-yl)but-3-en-1-ol (CID 177227614) is (E,2S)-4-(4-iodophenyl)-2-(2-propan-2-ylimidazol-1-yl)but-3-en-1-ol.
What is the SMILES notation for (E,2S)-4-(4-iodophenyl)-2-(2-propan-2-ylimidazol-1-yl)but-3-en-1-ol?
The canonical SMILES for (E,2S)-4-(4-iodophenyl)-2-(2-propan-2-ylimidazol-1-yl)but-3-en-1-ol is CC(C)c1nccn1[C@@H](/C=C/c1ccc(I)cc1)CO.
What is the InChIKey of (E,2S)-4-(4-iodophenyl)-2-(2-propan-2-ylimidazol-1-yl)but-3-en-1-ol?
The InChIKey is BJEATBDTLCQPSJ-PXTSUWAFSA-N. The full InChI is InChI=1S/C16H19IN2O/c1-12(2)16-18-9-10-19(16)15(11-20)8-5-13-3-6-14(17)7-4-13/h3-10,12,15,20H,11H2,1-2H3/b8-5+/t15-/m0/s1.
What are the key properties of (E,2S)-4-(4-iodophenyl)-2-(2-propan-2-ylimidazol-1-yl)but-3-en-1-ol?
(E,2S)-4-(4-iodophenyl)-2-(2-propan-2-ylimidazol-1-yl)but-3-en-1-ol has a molecular weight of 382.25 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-4-(4-iodophenyl)-2-(2-propan-2-ylimidazol-1-yl)but-3-en-1-ol is sourced from PubChem (CID 177227614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).