(4-benzoyl-2-but-3-en-2-ylphenyl) 2,2-dimethylpropanoate

C22H24O3 — CID 14010390

IUPAC(4-benzoyl-2-but-3-en-2-ylphenyl) 2,2-dimethylpropanoate
SMILESC=CC(C)c1cc(C(=O)c2ccccc2)ccc1OC(=O)C(C)(C)C
InChIInChI=1S/C22H24O3/c1-6-15(2)18-14-17(20(23)16-10-8-7-9-11-16)12-13-19(18)25-21(24)22(3,4)5/h6-15H,1H2,2-5H3
InChIKeyBBBLGMRIWZVCJU-UHFFFAOYSA-N
MW336.43 g/mol
LogP5.16
Rot. Bonds5

About (4-benzoyl-2-but-3-en-2-ylphenyl) 2,2-dimethylpropanoate

(4-benzoyl-2-but-3-en-2-ylphenyl) 2,2-dimethylpropanoate (PubChem CID 14010390) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is (4-benzoyl-2-but-3-en-2-ylphenyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-benzoyl-2-but-3-en-2-ylphenyl) 2,2-dimethylpropanoate
PubChem CID14010390
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Name(4-benzoyl-2-but-3-en-2-ylphenyl) 2,2-dimethylpropanoate
SMILESC=CC(C)c1cc(C(=O)c2ccccc2)ccc1OC(=O)C(C)(C)C
InChIInChI=1S/C22H24O3/c1-6-15(2)18-14-17(20(23)16-10-8-7-9-11-16)12-13-19(18)25-21(24)22(3,4)5/h6-15H,1H2,2-5H3
InChIKeyBBBLGMRIWZVCJU-UHFFFAOYSA-N
XLogP5.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.43
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-benzoyl-2-but-3-en-2-ylphenyl) 2,2-dimethylpropanoate?
The IUPAC name of (4-benzoyl-2-but-3-en-2-ylphenyl) 2,2-dimethylpropanoate (CID 14010390) is (4-benzoyl-2-but-3-en-2-ylphenyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (4-benzoyl-2-but-3-en-2-ylphenyl) 2,2-dimethylpropanoate?
The canonical SMILES for (4-benzoyl-2-but-3-en-2-ylphenyl) 2,2-dimethylpropanoate is C=CC(C)c1cc(C(=O)c2ccccc2)ccc1OC(=O)C(C)(C)C.
What is the InChIKey of (4-benzoyl-2-but-3-en-2-ylphenyl) 2,2-dimethylpropanoate?
The InChIKey is BBBLGMRIWZVCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3/c1-6-15(2)18-14-17(20(23)16-10-8-7-9-11-16)12-13-19(18)25-21(24)22(3,4)5/h6-15H,1H2,2-5H3.
What are the key properties of (4-benzoyl-2-but-3-en-2-ylphenyl) 2,2-dimethylpropanoate?
(4-benzoyl-2-but-3-en-2-ylphenyl) 2,2-dimethylpropanoate has a molecular weight of 336.43 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyl-2-but-3-en-2-ylphenyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 14010390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).