(2,5-diethylbenzoyl) 2,5-diethylbenzoate

C22H26O3 — CID 150438529

IUPAC(2,5-diethylbenzoyl) 2,5-diethylbenzoate
SMILESCCc1ccc(CC)c(C(=O)OC(=O)c2cc(CC)ccc2CC)c1
InChIInChI=1S/C22H26O3/c1-5-15-9-11-17(7-3)19(13-15)21(23)25-22(24)20-14-16(6-2)10-12-18(20)8-4/h9-14H,5-8H2,1-4H3
InChIKeyHLGXWJONDSXOJD-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.93
Rot. Bonds6

About (2,5-diethylbenzoyl) 2,5-diethylbenzoate

(2,5-diethylbenzoyl) 2,5-diethylbenzoate (PubChem CID 150438529) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is (2,5-diethylbenzoyl) 2,5-diethylbenzoate.

Molecular Properties

Compound Name(2,5-diethylbenzoyl) 2,5-diethylbenzoate
PubChem CID150438529
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name(2,5-diethylbenzoyl) 2,5-diethylbenzoate
SMILESCCc1ccc(CC)c(C(=O)OC(=O)c2cc(CC)ccc2CC)c1
InChIInChI=1S/C22H26O3/c1-5-15-9-11-17(7-3)19(13-15)21(23)25-22(24)20-14-16(6-2)10-12-18(20)8-4/h9-14H,5-8H2,1-4H3
InChIKeyHLGXWJONDSXOJD-UHFFFAOYSA-N
XLogP4.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

propyl 2,5-diethylbenzoate
CID 22448167
2,5-diethylbenzoyl iodide
CID 139959906
(2-ethylbenzoyl) 2-ethylbenzoate
CID 15761038
2-bromo-1-(2,5-diethylphenyl)butan-1-one
CID 63385919
1-(2,5-diethylphenyl)decan-1-one
CID 65448938
(2,5-diethylphenyl)-(2,2-dimethylcyclopropyl)methanone
CID 107000766
1-(2,5-diethylphenyl)-2-methylsulfonylpropan-1-one
CID 104518163
(2-iodobenzoyl) 4-ethyl-2-iodobenzoate
CID 174936997
(2,5-diethylphenyl)-(4-methylsulfanylphenyl)methanone
CID 79215685
2-(2-aminoethyl)-5-ethylbenzoic acid
CID 83853045
1-[2-(2-aminoethyl)-5-ethylphenyl]ethanone
CID 143344931
(2-amino-5-methylphenyl)-(2,5-diethylphenyl)methanone
CID 65456262

Frequently Asked Questions

What is the IUPAC name of (2,5-diethylbenzoyl) 2,5-diethylbenzoate?
The IUPAC name of (2,5-diethylbenzoyl) 2,5-diethylbenzoate (CID 150438529) is (2,5-diethylbenzoyl) 2,5-diethylbenzoate.
What is the SMILES notation for (2,5-diethylbenzoyl) 2,5-diethylbenzoate?
The canonical SMILES for (2,5-diethylbenzoyl) 2,5-diethylbenzoate is CCc1ccc(CC)c(C(=O)OC(=O)c2cc(CC)ccc2CC)c1.
What is the InChIKey of (2,5-diethylbenzoyl) 2,5-diethylbenzoate?
The InChIKey is HLGXWJONDSXOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3/c1-5-15-9-11-17(7-3)19(13-15)21(23)25-22(24)20-14-16(6-2)10-12-18(20)8-4/h9-14H,5-8H2,1-4H3.
What are the key properties of (2,5-diethylbenzoyl) 2,5-diethylbenzoate?
(2,5-diethylbenzoyl) 2,5-diethylbenzoate has a molecular weight of 338.45 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-diethylbenzoyl) 2,5-diethylbenzoate is sourced from PubChem (CID 150438529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).