(4-benzoyl-2-prop-2-enylphenyl) 2,2-dimethylpropanoate

C21H22O3 — CID 14010389

IUPAC(4-benzoyl-2-prop-2-enylphenyl) 2,2-dimethylpropanoate
SMILESC=CCc1cc(C(=O)c2ccccc2)ccc1OC(=O)C(C)(C)C
InChIInChI=1S/C21H22O3/c1-5-9-16-14-17(19(22)15-10-7-6-8-11-15)12-13-18(16)24-20(23)21(2,3)4/h5-8,10-14H,1,9H2,2-4H3
InChIKeyZGXOOIKEDLIYQX-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.60
Rot. Bonds5

About (4-benzoyl-2-prop-2-enylphenyl) 2,2-dimethylpropanoate

(4-benzoyl-2-prop-2-enylphenyl) 2,2-dimethylpropanoate (PubChem CID 14010389) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is (4-benzoyl-2-prop-2-enylphenyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-benzoyl-2-prop-2-enylphenyl) 2,2-dimethylpropanoate
PubChem CID14010389
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name(4-benzoyl-2-prop-2-enylphenyl) 2,2-dimethylpropanoate
SMILESC=CCc1cc(C(=O)c2ccccc2)ccc1OC(=O)C(C)(C)C
InChIInChI=1S/C21H22O3/c1-5-9-16-14-17(19(22)15-10-7-6-8-11-15)12-13-18(16)24-20(23)21(2,3)4/h5-8,10-14H,1,9H2,2-4H3
InChIKeyZGXOOIKEDLIYQX-UHFFFAOYSA-N
XLogP4.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.60
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-prop-2-enylphenyl) 2,2-dimethylpropanoate?
The IUPAC name of (4-benzoyl-2-prop-2-enylphenyl) 2,2-dimethylpropanoate (CID 14010389) is (4-benzoyl-2-prop-2-enylphenyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (4-benzoyl-2-prop-2-enylphenyl) 2,2-dimethylpropanoate?
The canonical SMILES for (4-benzoyl-2-prop-2-enylphenyl) 2,2-dimethylpropanoate is C=CCc1cc(C(=O)c2ccccc2)ccc1OC(=O)C(C)(C)C.
What is the InChIKey of (4-benzoyl-2-prop-2-enylphenyl) 2,2-dimethylpropanoate?
The InChIKey is ZGXOOIKEDLIYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-5-9-16-14-17(19(22)15-10-7-6-8-11-15)12-13-18(16)24-20(23)21(2,3)4/h5-8,10-14H,1,9H2,2-4H3.
What are the key properties of (4-benzoyl-2-prop-2-enylphenyl) 2,2-dimethylpropanoate?
(4-benzoyl-2-prop-2-enylphenyl) 2,2-dimethylpropanoate has a molecular weight of 322.40 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyl-2-prop-2-enylphenyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 14010389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).