2-phenylpropan-2-yl 2-(4-ethenylbenzoyl)-2-methylbutanoate

C23H26O3 — CID 22081647

IUPAC2-phenylpropan-2-yl 2-(4-ethenylbenzoyl)-2-methylbutanoate
SMILESC=Cc1ccc(C(=O)C(C)(CC)C(=O)OC(C)(C)c2ccccc2)cc1
InChIInChI=1S/C23H26O3/c1-6-17-13-15-18(16-14-17)20(24)23(5,7-2)21(25)26-22(3,4)19-11-9-8-10-12-19/h6,8-16H,1,7H2,2-5H3
InChIKeyFNPIVBCZXCYEGM-UHFFFAOYSA-N
MW350.46 g/mol
LogP5.41
Rot. Bonds7

About 2-phenylpropan-2-yl 2-(4-ethenylbenzoyl)-2-methylbutanoate

2-phenylpropan-2-yl 2-(4-ethenylbenzoyl)-2-methylbutanoate (PubChem CID 22081647) has the molecular formula C23H26O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-phenylpropan-2-yl 2-(4-ethenylbenzoyl)-2-methylbutanoate.

Molecular Properties

Compound Name2-phenylpropan-2-yl 2-(4-ethenylbenzoyl)-2-methylbutanoate
PubChem CID22081647
Molecular FormulaC23H26O3
Molecular Weight350.46 g/mol
Exact Mass350.19
IUPAC Name2-phenylpropan-2-yl 2-(4-ethenylbenzoyl)-2-methylbutanoate
SMILESC=Cc1ccc(C(=O)C(C)(CC)C(=O)OC(C)(C)c2ccccc2)cc1
InChIInChI=1S/C23H26O3/c1-6-17-13-15-18(16-14-17)20(24)23(5,7-2)21(25)26-22(3,4)19-11-9-8-10-12-19/h6,8-16H,1,7H2,2-5H3
InChIKeyFNPIVBCZXCYEGM-UHFFFAOYSA-N
XLogP5.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.41
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

2-phenylpropan-2-yl 2,2-dimethylbutanoate
CID 18730969
fluoro 2-benzoyl-2-methylbutanoate
CID 174667717
tert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-naphthalen-2-yl-3-oxopropanoate
CID 22081751
4-ethenylbenzoic acid;styrene
CID 22341601
N-(4-ethenylphenyl)-4-(2-methylbutan-2-yl)benzamide
CID 59270019
methyl 2,2-dimethylpropanoate;styrene
CID 144999518
2-phenylpropan-2-yl carbamate;propane
CID 175117543
2-ethyl-1,2-diphenylbutan-1-one
CID 21330983
2-ethoxy-2-methyl-1-phenylbutan-1-one
CID 116746857
benzenesulfonyl 2-benzoyl-2-methylbutaneperoxoate
CID 174704437
pentacontamethyl 1-[(4-ethenylphenyl)methyl]-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontamethylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylate
CID 58427599
methoxycarbonyl 2-benzoyl-2-methylpent-4-enoate
CID 10612481

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropan-2-yl 2-(4-ethenylbenzoyl)-2-methylbutanoate?
The IUPAC name of 2-phenylpropan-2-yl 2-(4-ethenylbenzoyl)-2-methylbutanoate (CID 22081647) is 2-phenylpropan-2-yl 2-(4-ethenylbenzoyl)-2-methylbutanoate.
What is the SMILES notation for 2-phenylpropan-2-yl 2-(4-ethenylbenzoyl)-2-methylbutanoate?
The canonical SMILES for 2-phenylpropan-2-yl 2-(4-ethenylbenzoyl)-2-methylbutanoate is C=Cc1ccc(C(=O)C(C)(CC)C(=O)OC(C)(C)c2ccccc2)cc1.
What is the InChIKey of 2-phenylpropan-2-yl 2-(4-ethenylbenzoyl)-2-methylbutanoate?
The InChIKey is FNPIVBCZXCYEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O3/c1-6-17-13-15-18(16-14-17)20(24)23(5,7-2)21(25)26-22(3,4)19-11-9-8-10-12-19/h6,8-16H,1,7H2,2-5H3.
What are the key properties of 2-phenylpropan-2-yl 2-(4-ethenylbenzoyl)-2-methylbutanoate?
2-phenylpropan-2-yl 2-(4-ethenylbenzoyl)-2-methylbutanoate has a molecular weight of 350.46 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropan-2-yl 2-(4-ethenylbenzoyl)-2-methylbutanoate is sourced from PubChem (CID 22081647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).