(2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate

C21H22O4 — CID 126660621

IUPAC(2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate
SMILESC=CCc1cccc(OC(=O)OC(C)(C)C)c1C(=O)c1ccccc1
InChIInChI=1S/C21H22O4/c1-5-10-15-13-9-14-17(24-20(23)25-21(2,3)4)18(15)19(22)16-11-7-6-8-12-16/h5-9,11-14H,1,10H2,2-4H3
InChIKeyWUKLMBQYMYGINT-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.96
Rot. Bonds5

About (2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate

(2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate (PubChem CID 126660621) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is (2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate.

Molecular Properties

Compound Name(2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate
PubChem CID126660621
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name(2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate
SMILESC=CCc1cccc(OC(=O)OC(C)(C)C)c1C(=O)c1ccccc1
InChIInChI=1S/C21H22O4/c1-5-10-15-13-9-14-17(24-20(23)25-21(2,3)4)18(15)19(22)16-11-7-6-8-12-16/h5-9,11-14H,1,10H2,2-4H3
InChIKeyWUKLMBQYMYGINT-UHFFFAOYSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate
CID 88984396
phenyl-[4-(2-prop-2-enylphenoxy)phenyl]methanone
CID 68914261
(2-prop-2-enylphenyl) acetate;dihydrobromide
CID 70043796
phenyl-(2-prop-2-enylphenyl)methanone
CID 12026554
tert-butyl [(1Z)-2-phenylpenta-1,4-dienyl] carbonate
CID 173404912
phenyl 2-(2-bromopropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
CID 89021054
tert-butyl 3-prop-2-enylpyridine-2-carboxylate
CID 139490009
tert-butyl N-cyano-N-(2-prop-2-enylphenyl)carbamate
CID 102140638
2-(2-benzoyl-3-methoxyphenyl)acetamide
CID 174500242
(2-prop-2-enylphenyl) 2-oxoacetate
CID 87234163
[2-(2-methylphenoxy)-6-prop-2-enylphenyl] acetate
CID 13066658
methyl 2,2-dimethyl-3-(2-prop-2-enylphenoxy)propanoate
CID 79622880

Frequently Asked Questions

What is the IUPAC name of (2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate?
The IUPAC name of (2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate (CID 126660621) is (2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate.
What is the SMILES notation for (2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate?
The canonical SMILES for (2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate is C=CCc1cccc(OC(=O)OC(C)(C)C)c1C(=O)c1ccccc1.
What is the InChIKey of (2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate?
The InChIKey is WUKLMBQYMYGINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-5-10-15-13-9-14-17(24-20(23)25-21(2,3)4)18(15)19(22)16-11-7-6-8-12-16/h5-9,11-14H,1,10H2,2-4H3.
What are the key properties of (2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate?
(2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate has a molecular weight of 338.40 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate is sourced from PubChem (CID 126660621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).