[1-(4-cyanophenoxy)-3-imidazol-1-ylpropan-2-yl] 4-iodobenzoate

C20H16IN3O3 — CID 10183864

IUPAC[1-(4-cyanophenoxy)-3-imidazol-1-ylpropan-2-yl] 4-iodobenzoate
SMILESN#Cc1ccc(OCC(Cn2ccnc2)OC(=O)c2ccc(I)cc2)cc1
InChIInChI=1S/C20H16IN3O3/c21-17-5-3-16(4-6-17)20(25)27-19(12-24-10-9-23-14-24)13-26-18-7-1-15(11-22)2-8-18/h1-10,14,19H,12-13H2
InChIKeyGVKYQAMIWRBSJC-UHFFFAOYSA-N
MW473.27 g/mol
LogP3.66
Rot. Bonds7

About [1-(4-cyanophenoxy)-3-imidazol-1-ylpropan-2-yl] 4-iodobenzoate

[1-(4-cyanophenoxy)-3-imidazol-1-ylpropan-2-yl] 4-iodobenzoate (PubChem CID 10183864) has the molecular formula C20H16IN3O3 and a molecular weight of 473.27 g/mol. Its IUPAC name is [1-(4-cyanophenoxy)-3-imidazol-1-ylpropan-2-yl] 4-iodobenzoate.

Molecular Properties

Compound Name[1-(4-cyanophenoxy)-3-imidazol-1-ylpropan-2-yl] 4-iodobenzoate
PubChem CID10183864
Molecular FormulaC20H16IN3O3
Molecular Weight473.27 g/mol
Exact Mass473.02
IUPAC Name[1-(4-cyanophenoxy)-3-imidazol-1-ylpropan-2-yl] 4-iodobenzoate
SMILESN#Cc1ccc(OCC(Cn2ccnc2)OC(=O)c2ccc(I)cc2)cc1
InChIInChI=1S/C20H16IN3O3/c21-17-5-3-16(4-6-17)20(25)27-19(12-24-10-9-23-14-24)13-26-18-7-1-15(11-22)2-8-18/h1-10,14,19H,12-13H2
InChIKeyGVKYQAMIWRBSJC-UHFFFAOYSA-N
XLogP3.66
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.27
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-(4-cyanophenoxy)-3-imidazol-1-ylpropan-2-yl] 4-iodobenzoate with MolForge

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Related Compounds

(1-imidazol-1-yl-3-phenoxypropan-2-yl) benzoate
CID 2827447
N-[4-(4-cyanophenoxy)-1-imidazol-1-ylbutan-2-yl]-4-iodobenzamide
CID 10163183
[(2R)-1-imidazol-1-yl-3-phenoxypropan-2-yl] 4-(trifluoromethyl)benzoate
CID 10221967
(1-imidazol-1-yl-3-phenoxypropan-2-yl) 3-methoxybenzoate
CID 85078508
[(2R)-1-imidazol-1-yl-3-methoxypropan-2-yl] 4-methylbenzoate
CID 142237820
N-(1-imidazol-1-yl-3-phenoxypropan-2-yl)-4-iodobenzamide
CID 10225638
methyl 4-(2-hydroxy-3-imidazol-1-ylpropoxy)benzoate
CID 47130684
(1-imidazol-1-yl-3-phenoxypropan-2-yl) N-(2,4-dimethoxyphenyl)carbamate
CID 164609534
N-[4-[(2S)-2-hydroxy-3-imidazol-1-ylpropoxy]phenyl]acetamide
CID 1095842
1-(4-aminophenoxy)-3-imidazol-1-ylpropan-2-ol;oxalic acid
CID 46735935
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 18209931
(2R)-1-imidazol-1-yl-3-(4-methylphenoxy)propan-2-ol
CID 40549247

Frequently Asked Questions

What is the IUPAC name of [1-(4-cyanophenoxy)-3-imidazol-1-ylpropan-2-yl] 4-iodobenzoate?
The IUPAC name of [1-(4-cyanophenoxy)-3-imidazol-1-ylpropan-2-yl] 4-iodobenzoate (CID 10183864) is [1-(4-cyanophenoxy)-3-imidazol-1-ylpropan-2-yl] 4-iodobenzoate.
What is the SMILES notation for [1-(4-cyanophenoxy)-3-imidazol-1-ylpropan-2-yl] 4-iodobenzoate?
The canonical SMILES for [1-(4-cyanophenoxy)-3-imidazol-1-ylpropan-2-yl] 4-iodobenzoate is N#Cc1ccc(OCC(Cn2ccnc2)OC(=O)c2ccc(I)cc2)cc1.
What is the InChIKey of [1-(4-cyanophenoxy)-3-imidazol-1-ylpropan-2-yl] 4-iodobenzoate?
The InChIKey is GVKYQAMIWRBSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16IN3O3/c21-17-5-3-16(4-6-17)20(25)27-19(12-24-10-9-23-14-24)13-26-18-7-1-15(11-22)2-8-18/h1-10,14,19H,12-13H2.
What are the key properties of [1-(4-cyanophenoxy)-3-imidazol-1-ylpropan-2-yl] 4-iodobenzoate?
[1-(4-cyanophenoxy)-3-imidazol-1-ylpropan-2-yl] 4-iodobenzoate has a molecular weight of 473.27 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyanophenoxy)-3-imidazol-1-ylpropan-2-yl] 4-iodobenzoate is sourced from PubChem (CID 10183864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).