4-(chloromethyl)-2-phenyl-5-propan-2-yl-1,3-oxazole

C13H14ClNO — CID 102363467

IUPAC4-(chloromethyl)-2-phenyl-5-propan-2-yl-1,3-oxazole
SMILESCC(C)c1oc(-c2ccccc2)nc1CCl
InChIInChI=1S/C13H14ClNO/c1-9(2)12-11(8-14)15-13(16-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyHXBVZEQFCMPZFU-UHFFFAOYSA-N
MW235.71 g/mol
LogP4.20
Rot. Bonds3

About 4-(chloromethyl)-2-phenyl-5-propan-2-yl-1,3-oxazole

4-(chloromethyl)-2-phenyl-5-propan-2-yl-1,3-oxazole (PubChem CID 102363467) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 4-(chloromethyl)-2-phenyl-5-propan-2-yl-1,3-oxazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-phenyl-5-propan-2-yl-1,3-oxazole
PubChem CID102363467
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name4-(chloromethyl)-2-phenyl-5-propan-2-yl-1,3-oxazole
SMILESCC(C)c1oc(-c2ccccc2)nc1CCl
InChIInChI=1S/C13H14ClNO/c1-9(2)12-11(8-14)15-13(16-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyHXBVZEQFCMPZFU-UHFFFAOYSA-N
XLogP4.20
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-phenyl-5-propan-2-yl-1,3-oxazole?
The IUPAC name of 4-(chloromethyl)-2-phenyl-5-propan-2-yl-1,3-oxazole (CID 102363467) is 4-(chloromethyl)-2-phenyl-5-propan-2-yl-1,3-oxazole.
What is the SMILES notation for 4-(chloromethyl)-2-phenyl-5-propan-2-yl-1,3-oxazole?
The canonical SMILES for 4-(chloromethyl)-2-phenyl-5-propan-2-yl-1,3-oxazole is CC(C)c1oc(-c2ccccc2)nc1CCl.
What is the InChIKey of 4-(chloromethyl)-2-phenyl-5-propan-2-yl-1,3-oxazole?
The InChIKey is HXBVZEQFCMPZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-9(2)12-11(8-14)15-13(16-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-phenyl-5-propan-2-yl-1,3-oxazole?
4-(chloromethyl)-2-phenyl-5-propan-2-yl-1,3-oxazole has a molecular weight of 235.71 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-phenyl-5-propan-2-yl-1,3-oxazole is sourced from PubChem (CID 102363467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).