(4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate

C20H20O4 — CID 101243722

IUPAC(4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate
SMILESO=C(CCC(=O)c1ccccc1)OCCCC(=O)c1ccccc1
InChIInChI=1S/C20H20O4/c21-18(16-8-3-1-4-9-16)12-7-15-24-20(23)14-13-19(22)17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2
InChIKeyLKNUEQSDQHHUKG-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.86
Rot. Bonds9

About (4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate

(4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate (PubChem CID 101243722) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is (4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name(4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate
PubChem CID101243722
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name(4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate
SMILESO=C(CCC(=O)c1ccccc1)OCCCC(=O)c1ccccc1
InChIInChI=1S/C20H20O4/c21-18(16-8-3-1-4-9-16)12-7-15-24-20(23)14-13-19(22)17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2
InChIKeyLKNUEQSDQHHUKG-UHFFFAOYSA-N
XLogP3.86
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.86
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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Related Compounds

hexyl 4-oxo-4-phenylbutanoate
CID 12510433
7-methyloctyl 4-oxo-4-phenylbutanoate
CID 123479045
methyl (4-oxo-4-phenylbutyl) carbonate
CID 173003844
2-(4-bromophenoxy)ethyl 4-oxo-4-phenylbutanoate
CID 55324989
4-methoxy-1-phenylbutan-1-one;hydrochloride
CID 172691483
1,15-diphenylpentadecane-1,15-dione
CID 159981687
(3-oxo-3-phenylpropyl) octadecanoate
CID 57115638
amino 9-oxo-9-phenylnonanoate
CID 174840256
5-oxo-5-phenylpentanamide
CID 3787245
4-(2-aminophenoxy)-1-phenylbutan-1-one;hydrochloride
CID 71412332
1,8-diphenyloctane-1,4,8-trione
CID 140639847
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121

Frequently Asked Questions

What is the IUPAC name of (4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate?
The IUPAC name of (4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate (CID 101243722) is (4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate.
What is the SMILES notation for (4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate?
The canonical SMILES for (4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate is O=C(CCC(=O)c1ccccc1)OCCCC(=O)c1ccccc1.
What is the InChIKey of (4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate?
The InChIKey is LKNUEQSDQHHUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c21-18(16-8-3-1-4-9-16)12-7-15-24-20(23)14-13-19(22)17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2.
What are the key properties of (4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate?
(4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate has a molecular weight of 324.38 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate is sourced from PubChem (CID 101243722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).