1-[4-(2,2-dimethylpropanoyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one

C21H27NO3 — CID 127028614

IUPAC1-[4-(2,2-dimethylpropanoyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one
SMILESCC(C)(C)C(=O)c1coc(C(=O)CCCCCCc2ccccc2)n1
InChIInChI=1S/C21H27NO3/c1-21(2,3)19(24)17-15-25-20(22-17)18(23)14-10-5-4-7-11-16-12-8-6-9-13-16/h6,8-9,12-13,15H,4-5,7,10-11,14H2,1-3H3
InChIKeyPQIOTWOTEJVXGA-UHFFFAOYSA-N
MW341.45 g/mol
LogP5.28
Rot. Bonds9

About 1-[4-(2,2-dimethylpropanoyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one

1-[4-(2,2-dimethylpropanoyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one (PubChem CID 127028614) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 1-[4-(2,2-dimethylpropanoyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one.

Molecular Properties

Compound Name1-[4-(2,2-dimethylpropanoyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one
PubChem CID127028614
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name1-[4-(2,2-dimethylpropanoyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one
SMILESCC(C)(C)C(=O)c1coc(C(=O)CCCCCCc2ccccc2)n1
InChIInChI=1S/C21H27NO3/c1-21(2,3)19(24)17-15-25-20(22-17)18(23)14-10-5-4-7-11-16-12-8-6-9-13-16/h6,8-9,12-13,15H,4-5,7,10-11,14H2,1-3H3
InChIKeyPQIOTWOTEJVXGA-UHFFFAOYSA-N
XLogP5.28
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.45
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2,2-dimethylpropanoyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one?
The IUPAC name of 1-[4-(2,2-dimethylpropanoyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one (CID 127028614) is 1-[4-(2,2-dimethylpropanoyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one.
What is the SMILES notation for 1-[4-(2,2-dimethylpropanoyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one?
The canonical SMILES for 1-[4-(2,2-dimethylpropanoyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one is CC(C)(C)C(=O)c1coc(C(=O)CCCCCCc2ccccc2)n1.
What is the InChIKey of 1-[4-(2,2-dimethylpropanoyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one?
The InChIKey is PQIOTWOTEJVXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-21(2,3)19(24)17-15-25-20(22-17)18(23)14-10-5-4-7-11-16-12-8-6-9-13-16/h6,8-9,12-13,15H,4-5,7,10-11,14H2,1-3H3.
What are the key properties of 1-[4-(2,2-dimethylpropanoyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one?
1-[4-(2,2-dimethylpropanoyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one has a molecular weight of 341.45 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-dimethylpropanoyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one is sourced from PubChem (CID 127028614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).