[3-(2-methylimidazol-1-yl)-1-(oxan-2-yloxy)butan-2-yl] 4-iodobenzoate

C20H25IN2O4 — CID 68996571

IUPAC[3-(2-methylimidazol-1-yl)-1-(oxan-2-yloxy)butan-2-yl] 4-iodobenzoate
SMILESCc1nccn1C(C)C(COC1CCCCO1)OC(=O)c1ccc(I)cc1
InChIInChI=1S/C20H25IN2O4/c1-14(23-11-10-22-15(23)2)18(13-26-19-5-3-4-12-25-19)27-20(24)16-6-8-17(21)9-7-16/h6-11,14,18-19H,3-5,12-13H2,1-2H3
InChIKeyQXGYSFWEGWQEPV-UHFFFAOYSA-N
MW484.33 g/mol
LogP4.13
Rot. Bonds7

About [3-(2-methylimidazol-1-yl)-1-(oxan-2-yloxy)butan-2-yl] 4-iodobenzoate

[3-(2-methylimidazol-1-yl)-1-(oxan-2-yloxy)butan-2-yl] 4-iodobenzoate (PubChem CID 68996571) has the molecular formula C20H25IN2O4 and a molecular weight of 484.33 g/mol. Its IUPAC name is [3-(2-methylimidazol-1-yl)-1-(oxan-2-yloxy)butan-2-yl] 4-iodobenzoate.

Molecular Properties

Compound Name[3-(2-methylimidazol-1-yl)-1-(oxan-2-yloxy)butan-2-yl] 4-iodobenzoate
PubChem CID68996571
Molecular FormulaC20H25IN2O4
Molecular Weight484.33 g/mol
Exact Mass484.09
IUPAC Name[3-(2-methylimidazol-1-yl)-1-(oxan-2-yloxy)butan-2-yl] 4-iodobenzoate
SMILESCc1nccn1C(C)C(COC1CCCCO1)OC(=O)c1ccc(I)cc1
InChIInChI=1S/C20H25IN2O4/c1-14(23-11-10-22-15(23)2)18(13-26-19-5-3-4-12-25-19)27-20(24)16-6-8-17(21)9-7-16/h6-11,14,18-19H,3-5,12-13H2,1-2H3
InChIKeyQXGYSFWEGWQEPV-UHFFFAOYSA-N
XLogP4.13
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.33
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5R,6R)-4,5,6-tribenzoyloxy-7-(oxan-2-yloxy)heptan-3-yl] benzoate
CID 90294852
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 46790669
2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid
CID 166757118
[1-(oxan-2-yloxy)-3-phenoxypropan-2-yl] acetate
CID 91428656
[(2S)-4-(4-bromophenyl)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynyl]carbamic acid
CID 174235084
5-iodo-7-[(2S)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidine
CID 124640504
methyl (2R)-2-methyl-3-[(2R)-oxan-2-yl]oxypropanoate
CID 92975409
methyl (2S)-2-methyl-3-(oxan-2-yloxy)propanoate
CID 11195022
5-iodo-3-[(1R)-1-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]propyl]-1,2-oxazole
CID 163591512
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382268
7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine
CID 70817519
[(2R)-1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 3-oxobutanoate
CID 46854835

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylimidazol-1-yl)-1-(oxan-2-yloxy)butan-2-yl] 4-iodobenzoate?
The IUPAC name of [3-(2-methylimidazol-1-yl)-1-(oxan-2-yloxy)butan-2-yl] 4-iodobenzoate (CID 68996571) is [3-(2-methylimidazol-1-yl)-1-(oxan-2-yloxy)butan-2-yl] 4-iodobenzoate.
What is the SMILES notation for [3-(2-methylimidazol-1-yl)-1-(oxan-2-yloxy)butan-2-yl] 4-iodobenzoate?
The canonical SMILES for [3-(2-methylimidazol-1-yl)-1-(oxan-2-yloxy)butan-2-yl] 4-iodobenzoate is Cc1nccn1C(C)C(COC1CCCCO1)OC(=O)c1ccc(I)cc1.
What is the InChIKey of [3-(2-methylimidazol-1-yl)-1-(oxan-2-yloxy)butan-2-yl] 4-iodobenzoate?
The InChIKey is QXGYSFWEGWQEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25IN2O4/c1-14(23-11-10-22-15(23)2)18(13-26-19-5-3-4-12-25-19)27-20(24)16-6-8-17(21)9-7-16/h6-11,14,18-19H,3-5,12-13H2,1-2H3.
What are the key properties of [3-(2-methylimidazol-1-yl)-1-(oxan-2-yloxy)butan-2-yl] 4-iodobenzoate?
[3-(2-methylimidazol-1-yl)-1-(oxan-2-yloxy)butan-2-yl] 4-iodobenzoate has a molecular weight of 484.33 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylimidazol-1-yl)-1-(oxan-2-yloxy)butan-2-yl] 4-iodobenzoate is sourced from PubChem (CID 68996571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).