1-(4-tert-butylphenyl)-4-(2-phenylethoxy)butan-1-one

C22H28O2 — CID 22320903

IUPAC1-(4-tert-butylphenyl)-4-(2-phenylethoxy)butan-1-one
SMILESCC(C)(C)c1ccc(C(=O)CCCOCCc2ccccc2)cc1
InChIInChI=1S/C22H28O2/c1-22(2,3)20-13-11-19(12-14-20)21(23)10-7-16-24-17-15-18-8-5-4-6-9-18/h4-6,8-9,11-14H,7,10,15-17H2,1-3H3
InChIKeyNCKUZWXXALHHAO-UHFFFAOYSA-N
MW324.46 g/mol
LogP5.21
Rot. Bonds8

About 1-(4-tert-butylphenyl)-4-(2-phenylethoxy)butan-1-one

1-(4-tert-butylphenyl)-4-(2-phenylethoxy)butan-1-one (PubChem CID 22320903) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-4-(2-phenylethoxy)butan-1-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-4-(2-phenylethoxy)butan-1-one
PubChem CID22320903
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name1-(4-tert-butylphenyl)-4-(2-phenylethoxy)butan-1-one
SMILESCC(C)(C)c1ccc(C(=O)CCCOCCc2ccccc2)cc1
InChIInChI=1S/C22H28O2/c1-22(2,3)20-13-11-19(12-14-20)21(23)10-7-16-24-17-15-18-8-5-4-6-9-18/h4-6,8-9,11-14H,7,10,15-17H2,1-3H3
InChIKeyNCKUZWXXALHHAO-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-4-(2-phenylethoxy)butan-1-one?
The IUPAC name of 1-(4-tert-butylphenyl)-4-(2-phenylethoxy)butan-1-one (CID 22320903) is 1-(4-tert-butylphenyl)-4-(2-phenylethoxy)butan-1-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-4-(2-phenylethoxy)butan-1-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-4-(2-phenylethoxy)butan-1-one is CC(C)(C)c1ccc(C(=O)CCCOCCc2ccccc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-4-(2-phenylethoxy)butan-1-one?
The InChIKey is NCKUZWXXALHHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2/c1-22(2,3)20-13-11-19(12-14-20)21(23)10-7-16-24-17-15-18-8-5-4-6-9-18/h4-6,8-9,11-14H,7,10,15-17H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-4-(2-phenylethoxy)butan-1-one?
1-(4-tert-butylphenyl)-4-(2-phenylethoxy)butan-1-one has a molecular weight of 324.46 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-4-(2-phenylethoxy)butan-1-one is sourced from PubChem (CID 22320903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).