(5R)-5-(bromomethyl)-5-octyl-2-phenyl-4H-1,3-oxazole

C18H26BrNO — CID 135063902

IUPAC(5R)-5-(bromomethyl)-5-octyl-2-phenyl-4H-1,3-oxazole
SMILESCCCCCCCC[C@]1(CBr)CN=C(c2ccccc2)O1
InChIInChI=1S/C18H26BrNO/c1-2-3-4-5-6-10-13-18(14-19)15-20-17(21-18)16-11-8-7-9-12-16/h7-9,11-12H,2-6,10,13-15H2,1H3/t18-/m0/s1
InChIKeyWYKDUUDZNWJSTL-SFHVURJKSA-N
MW352.32 g/mol
LogP5.35
Rot. Bonds9

About (5R)-5-(bromomethyl)-5-octyl-2-phenyl-4H-1,3-oxazole

(5R)-5-(bromomethyl)-5-octyl-2-phenyl-4H-1,3-oxazole (PubChem CID 135063902) has the molecular formula C18H26BrNO and a molecular weight of 352.32 g/mol. Its IUPAC name is (5R)-5-(bromomethyl)-5-octyl-2-phenyl-4H-1,3-oxazole.

Molecular Properties

Compound Name(5R)-5-(bromomethyl)-5-octyl-2-phenyl-4H-1,3-oxazole
PubChem CID135063902
Molecular FormulaC18H26BrNO
Molecular Weight352.32 g/mol
Exact Mass351.12
IUPAC Name(5R)-5-(bromomethyl)-5-octyl-2-phenyl-4H-1,3-oxazole
SMILESCCCCCCCC[C@]1(CBr)CN=C(c2ccccc2)O1
InChIInChI=1S/C18H26BrNO/c1-2-3-4-5-6-10-13-18(14-19)15-20-17(21-18)16-11-8-7-9-12-16/h7-9,11-12H,2-6,10,13-15H2,1H3/t18-/m0/s1
InChIKeyWYKDUUDZNWJSTL-SFHVURJKSA-N
XLogP5.35
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.32
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(5S)-5-bromo-5-heptyl-2-phenylcyclohexa-1,3-diene
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[(2S)-2-octyloxiran-2-yl]methanol
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[(2S)-2-tetradecyloxiran-2-yl]methanol
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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(bromomethyl)-5-octyl-2-phenyl-4H-1,3-oxazole?
The IUPAC name of (5R)-5-(bromomethyl)-5-octyl-2-phenyl-4H-1,3-oxazole (CID 135063902) is (5R)-5-(bromomethyl)-5-octyl-2-phenyl-4H-1,3-oxazole.
What is the SMILES notation for (5R)-5-(bromomethyl)-5-octyl-2-phenyl-4H-1,3-oxazole?
The canonical SMILES for (5R)-5-(bromomethyl)-5-octyl-2-phenyl-4H-1,3-oxazole is CCCCCCCC[C@]1(CBr)CN=C(c2ccccc2)O1.
What is the InChIKey of (5R)-5-(bromomethyl)-5-octyl-2-phenyl-4H-1,3-oxazole?
The InChIKey is WYKDUUDZNWJSTL-SFHVURJKSA-N. The full InChI is InChI=1S/C18H26BrNO/c1-2-3-4-5-6-10-13-18(14-19)15-20-17(21-18)16-11-8-7-9-12-16/h7-9,11-12H,2-6,10,13-15H2,1H3/t18-/m0/s1.
What are the key properties of (5R)-5-(bromomethyl)-5-octyl-2-phenyl-4H-1,3-oxazole?
(5R)-5-(bromomethyl)-5-octyl-2-phenyl-4H-1,3-oxazole has a molecular weight of 352.32 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(bromomethyl)-5-octyl-2-phenyl-4H-1,3-oxazole is sourced from PubChem (CID 135063902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).