5-(4-butan-2-ylphenyl)-2-(1-chloroethyl)-1,3-oxazole

C15H18ClNO — CID 102537709

IUPAC5-(4-butan-2-ylphenyl)-2-(1-chloroethyl)-1,3-oxazole
SMILESCCC(C)c1ccc(-c2cnc(C(C)Cl)o2)cc1
InChIInChI=1S/C15H18ClNO/c1-4-10(2)12-5-7-13(8-6-12)14-9-17-15(18-14)11(3)16/h5-11H,4H2,1-3H3
InChIKeyOKETYTPYHABHCY-UHFFFAOYSA-N
MW263.77 g/mol
LogP5.15
Rot. Bonds4

About 5-(4-butan-2-ylphenyl)-2-(1-chloroethyl)-1,3-oxazole

5-(4-butan-2-ylphenyl)-2-(1-chloroethyl)-1,3-oxazole (PubChem CID 102537709) has the molecular formula C15H18ClNO and a molecular weight of 263.77 g/mol. Its IUPAC name is 5-(4-butan-2-ylphenyl)-2-(1-chloroethyl)-1,3-oxazole.

Molecular Properties

Compound Name5-(4-butan-2-ylphenyl)-2-(1-chloroethyl)-1,3-oxazole
PubChem CID102537709
Molecular FormulaC15H18ClNO
Molecular Weight263.77 g/mol
Exact Mass263.11
IUPAC Name5-(4-butan-2-ylphenyl)-2-(1-chloroethyl)-1,3-oxazole
SMILESCCC(C)c1ccc(-c2cnc(C(C)Cl)o2)cc1
InChIInChI=1S/C15H18ClNO/c1-4-10(2)12-5-7-13(8-6-12)14-9-17-15(18-14)11(3)16/h5-11H,4H2,1-3H3
InChIKeyOKETYTPYHABHCY-UHFFFAOYSA-N
XLogP5.15
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.77
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-chloroethyl]-5-(4-chlorophenyl)-1,3-oxazole
CID 93258003
5-(4-butylphenyl)-2-(1-chloroethyl)-1,3-oxazole
CID 102537710
2-(1-chloroethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole
CID 43326970
2-(1-chloroethyl)-5-(3-chloro-4-fluorophenyl)-1,3-oxazole
CID 43144224
2-(1-chloroethyl)-5-(2,6-dichlorophenyl)-1,3-oxazole
CID 65180218
2,4,6-tris(4-butan-2-ylphenyl)-1,3,5-triazine
CID 58250690
2-[3,5-bis[5-(4-butan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,3,4-oxadiazole
CID 59882736
1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-methylethanamine
CID 65181487
N-(4-butan-2-ylphenyl)-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 16592021
2,4,6-tris[4-(4-butan-2-ylphenyl)phenyl]-1,3,5-triazine
CID 58250718
N-[1-[5-(4-bromophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65183078
2-[(1S)-1-chloroethyl]-5-(2,4-dichlorophenyl)-1,3-oxazole
CID 93258000

Frequently Asked Questions

What is the IUPAC name of 5-(4-butan-2-ylphenyl)-2-(1-chloroethyl)-1,3-oxazole?
The IUPAC name of 5-(4-butan-2-ylphenyl)-2-(1-chloroethyl)-1,3-oxazole (CID 102537709) is 5-(4-butan-2-ylphenyl)-2-(1-chloroethyl)-1,3-oxazole.
What is the SMILES notation for 5-(4-butan-2-ylphenyl)-2-(1-chloroethyl)-1,3-oxazole?
The canonical SMILES for 5-(4-butan-2-ylphenyl)-2-(1-chloroethyl)-1,3-oxazole is CCC(C)c1ccc(-c2cnc(C(C)Cl)o2)cc1.
What is the InChIKey of 5-(4-butan-2-ylphenyl)-2-(1-chloroethyl)-1,3-oxazole?
The InChIKey is OKETYTPYHABHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO/c1-4-10(2)12-5-7-13(8-6-12)14-9-17-15(18-14)11(3)16/h5-11H,4H2,1-3H3.
What are the key properties of 5-(4-butan-2-ylphenyl)-2-(1-chloroethyl)-1,3-oxazole?
5-(4-butan-2-ylphenyl)-2-(1-chloroethyl)-1,3-oxazole has a molecular weight of 263.77 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butan-2-ylphenyl)-2-(1-chloroethyl)-1,3-oxazole is sourced from PubChem (CID 102537709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).