(4S,5S)-2-(chloromethyl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole

C12H14ClNO2 — CID 10823926

IUPAC(4S,5S)-2-(chloromethyl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
SMILESCOC[C@@H]1N=C(CCl)O[C@H]1c1ccccc1
InChIInChI=1S/C12H14ClNO2/c1-15-8-10-12(16-11(7-13)14-10)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3/t10-,12-/m0/s1
InChIKeyXGHTZLYBINKALZ-JQWIXIFHSA-N
MW239.70 g/mol
LogP2.41
Rot. Bonds4

About (4S,5S)-2-(chloromethyl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole

(4S,5S)-2-(chloromethyl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole (PubChem CID 10823926) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is (4S,5S)-2-(chloromethyl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5S)-2-(chloromethyl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
PubChem CID10823926
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name(4S,5S)-2-(chloromethyl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
SMILESCOC[C@@H]1N=C(CCl)O[C@H]1c1ccccc1
InChIInChI=1S/C12H14ClNO2/c1-15-8-10-12(16-11(7-13)14-10)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3/t10-,12-/m0/s1
InChIKeyXGHTZLYBINKALZ-JQWIXIFHSA-N
XLogP2.41
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,5S)-2-(chloromethyl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-(chloromethyl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5S)-2-(chloromethyl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole (CID 10823926) is (4S,5S)-2-(chloromethyl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5S)-2-(chloromethyl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5S)-2-(chloromethyl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole is COC[C@@H]1N=C(CCl)O[C@H]1c1ccccc1.
What is the InChIKey of (4S,5S)-2-(chloromethyl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole?
The InChIKey is XGHTZLYBINKALZ-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-15-8-10-12(16-11(7-13)14-10)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3/t10-,12-/m0/s1.
What are the key properties of (4S,5S)-2-(chloromethyl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole?
(4S,5S)-2-(chloromethyl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole has a molecular weight of 239.70 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-(chloromethyl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 10823926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).