(2R)-1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol

C16H15IN2O2 — CID 1120288

IUPAC(2R)-1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol
SMILESO[C@@H](COc1ccc(I)cc1)Cn1cnc2ccccc21
InChIInChI=1S/C16H15IN2O2/c17-12-5-7-14(8-6-12)21-10-13(20)9-19-11-18-15-3-1-2-4-16(15)19/h1-8,11,13,20H,9-10H2/t13-/m1/s1
InChIKeyLLINFNNLQWCUBN-CYBMUJFWSA-N
MW394.21 g/mol
LogP3.08
Rot. Bonds5

About (2R)-1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol

(2R)-1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol (PubChem CID 1120288) has the molecular formula C16H15IN2O2 and a molecular weight of 394.21 g/mol. Its IUPAC name is (2R)-1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol
PubChem CID1120288
Molecular FormulaC16H15IN2O2
Molecular Weight394.21 g/mol
Exact Mass394.02
IUPAC Name(2R)-1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol
SMILESO[C@@H](COc1ccc(I)cc1)Cn1cnc2ccccc21
InChIInChI=1S/C16H15IN2O2/c17-12-5-7-14(8-6-12)21-10-13(20)9-19-11-18-15-3-1-2-4-16(15)19/h1-8,11,13,20H,9-10H2/t13-/m1/s1
InChIKeyLLINFNNLQWCUBN-CYBMUJFWSA-N
XLogP3.08
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol
CID 583226
(2R)-1-(benzimidazol-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 800546
1-(4-aminophenoxy)-3-(benzimidazol-1-yl)propan-2-ol;dihydrochloride
CID 46736435
2-[(2S)-3-(benzimidazol-1-yl)-2-hydroxypropoxy]anthracene-9,10-dione
CID 7182495
(2S)-1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol
CID 1323017
1-(2-aminophenoxy)-3-(benzimidazol-1-yl)propan-2-ol
CID 62269353
(2R)-1-(benzimidazol-1-yl)-3-(2-methylphenoxy)propan-2-ol
CID 819220
(2S)-1-(benzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 879495
3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid
CID 3130415
1-(benzimidazol-1-yl)butan-2-ol
CID 53276318
methyl 3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]naphthalene-2-carboxylate
CID 23736459
1-(benzimidazol-1-yl)-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 16553417

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol?
The IUPAC name of (2R)-1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol (CID 1120288) is (2R)-1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol is O[C@@H](COc1ccc(I)cc1)Cn1cnc2ccccc21.
What is the InChIKey of (2R)-1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol?
The InChIKey is LLINFNNLQWCUBN-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H15IN2O2/c17-12-5-7-14(8-6-12)21-10-13(20)9-19-11-18-15-3-1-2-4-16(15)19/h1-8,11,13,20H,9-10H2/t13-/m1/s1.
What are the key properties of (2R)-1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol?
(2R)-1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol has a molecular weight of 394.21 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol is sourced from PubChem (CID 1120288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).