[(1S,2S)-1-(2-iodophenyl)-1-methoxyhexan-2-yl] 2-cyclopropylacetate

C18H25IO3 — CID 148885650

IUPAC[(1S,2S)-1-(2-iodophenyl)-1-methoxyhexan-2-yl] 2-cyclopropylacetate
SMILESCCCC[C@H](OC(=O)CC1CC1)[C@@H](OC)c1ccccc1I
InChIInChI=1S/C18H25IO3/c1-3-4-9-16(22-17(20)12-13-10-11-13)18(21-2)14-7-5-6-8-15(14)19/h5-8,13,16,18H,3-4,9-12H2,1-2H3/t16-,18-/m0/s1
InChIKeyPDXULFIACXEKEG-WMZOPIPTSA-N
MW416.30 g/mol
LogP4.88
Rot. Bonds9

About [(1S,2S)-1-(2-iodophenyl)-1-methoxyhexan-2-yl] 2-cyclopropylacetate

[(1S,2S)-1-(2-iodophenyl)-1-methoxyhexan-2-yl] 2-cyclopropylacetate (PubChem CID 148885650) has the molecular formula C18H25IO3 and a molecular weight of 416.30 g/mol. Its IUPAC name is [(1S,2S)-1-(2-iodophenyl)-1-methoxyhexan-2-yl] 2-cyclopropylacetate.

Molecular Properties

Compound Name[(1S,2S)-1-(2-iodophenyl)-1-methoxyhexan-2-yl] 2-cyclopropylacetate
PubChem CID148885650
Molecular FormulaC18H25IO3
Molecular Weight416.30 g/mol
Exact Mass416.08
IUPAC Name[(1S,2S)-1-(2-iodophenyl)-1-methoxyhexan-2-yl] 2-cyclopropylacetate
SMILESCCCC[C@H](OC(=O)CC1CC1)[C@@H](OC)c1ccccc1I
InChIInChI=1S/C18H25IO3/c1-3-4-9-16(22-17(20)12-13-10-11-13)18(21-2)14-7-5-6-8-15(14)19/h5-8,13,16,18H,3-4,9-12H2,1-2H3/t16-,18-/m0/s1
InChIKeyPDXULFIACXEKEG-WMZOPIPTSA-N
XLogP4.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S)-1-hydroxy-1-(2-iodophenyl)hexan-2-yl] 2-cyclopropylacetate
CID 159923582
[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-cyclopropylacetate
CID 158379095
[1-methoxy-1-(2-methylphenyl)hexan-2-yl] carbamate
CID 123697501
[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)propan-2-yl] pentanoate
CID 159564747
2-(2-iodophenyl)hexanamide
CID 141277814
[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 161260081
[(1S)-1-[(S)-(2-iodophenyl)-methoxymethoxy]propyl] N-cyclopropylcarbamate
CID 142728093
2-cyclopropyl-1-(2-iodophenyl)ethanone
CID 114974685
2-(2-iodophenyl)-3-methylnonanoic acid
CID 91011981
propan-2-yl 2-(1-benzylpiperidin-4-yl)acetate
CID 83983157
[(2S,3R)-3-[(2R)-2-methoxy-2-phenylacetyl]oxyheptan-2-yl] (2R)-2-methoxy-2-phenylacetate
CID 11418945
[(2S)-1-(2-iodophenyl)-2-(methoxymethoxy)propyl] carbamate
CID 175407160

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(2-iodophenyl)-1-methoxyhexan-2-yl] 2-cyclopropylacetate?
The IUPAC name of [(1S,2S)-1-(2-iodophenyl)-1-methoxyhexan-2-yl] 2-cyclopropylacetate (CID 148885650) is [(1S,2S)-1-(2-iodophenyl)-1-methoxyhexan-2-yl] 2-cyclopropylacetate.
What is the SMILES notation for [(1S,2S)-1-(2-iodophenyl)-1-methoxyhexan-2-yl] 2-cyclopropylacetate?
The canonical SMILES for [(1S,2S)-1-(2-iodophenyl)-1-methoxyhexan-2-yl] 2-cyclopropylacetate is CCCC[C@H](OC(=O)CC1CC1)[C@@H](OC)c1ccccc1I.
What is the InChIKey of [(1S,2S)-1-(2-iodophenyl)-1-methoxyhexan-2-yl] 2-cyclopropylacetate?
The InChIKey is PDXULFIACXEKEG-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H25IO3/c1-3-4-9-16(22-17(20)12-13-10-11-13)18(21-2)14-7-5-6-8-15(14)19/h5-8,13,16,18H,3-4,9-12H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of [(1S,2S)-1-(2-iodophenyl)-1-methoxyhexan-2-yl] 2-cyclopropylacetate?
[(1S,2S)-1-(2-iodophenyl)-1-methoxyhexan-2-yl] 2-cyclopropylacetate has a molecular weight of 416.30 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-(2-iodophenyl)-1-methoxyhexan-2-yl] 2-cyclopropylacetate is sourced from PubChem (CID 148885650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).