2-(4-benzoylphenyl)butan-2-yl (2-methylpropan-2-yl)oxy carbonate

C22H26O5 — CID 139777636

IUPAC2-(4-benzoylphenyl)butan-2-yl (2-methylpropan-2-yl)oxy carbonate
SMILESCCC(C)(OC(=O)OOC(C)(C)C)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H26O5/c1-6-22(5,25-20(24)26-27-21(2,3)4)18-14-12-17(13-15-18)19(23)16-10-8-7-9-11-16/h7-15H,6H2,1-5H3
InChIKeyDYJNHQJFQYGAOH-UHFFFAOYSA-N
MW370.45 g/mol
LogP5.43
Rot. Bonds6

About 2-(4-benzoylphenyl)butan-2-yl (2-methylpropan-2-yl)oxy carbonate

2-(4-benzoylphenyl)butan-2-yl (2-methylpropan-2-yl)oxy carbonate (PubChem CID 139777636) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-(4-benzoylphenyl)butan-2-yl (2-methylpropan-2-yl)oxy carbonate.

Molecular Properties

Compound Name2-(4-benzoylphenyl)butan-2-yl (2-methylpropan-2-yl)oxy carbonate
PubChem CID139777636
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name2-(4-benzoylphenyl)butan-2-yl (2-methylpropan-2-yl)oxy carbonate
SMILESCCC(C)(OC(=O)OOC(C)(C)C)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H26O5/c1-6-22(5,25-20(24)26-27-21(2,3)4)18-14-12-17(13-15-18)19(23)16-10-8-7-9-11-16/h7-15H,6H2,1-5H3
InChIKeyDYJNHQJFQYGAOH-UHFFFAOYSA-N
XLogP5.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-benzoylbenzenecarboperoxoate
CID 13494638
[4-(1-tert-butylperoxypropan-2-yl)phenyl]-phenylmethanone
CID 88515487
2-phenylbutan-2-yl ethaneperoxoate
CID 167293135
2,2-dimethylpropane;diphenylmethanone
CID 159191976
phenyl-[4-(2,4,4-trimethylpentan-2-yl)phenyl]methanone
CID 138525815
[4-[4-[2-[4-(4-benzoylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-phenylmethanone
CID 70475696
[4-[4-[2-[4-[4-[4-[2-(4-benzoylphenoxy)propan-2-yl]phenoxy]benzoyl]phenoxy]propan-2-yl]phenoxy]phenyl]-phenylmethanone
CID 143546093
CID 161391832
CID 161391832
benzoyl benzenecarboperoxoate;2-tert-butylperoxy-2-methylpropane
CID 87385719
N-(tert-butylperoxymethyl)benzamide
CID 121008578
(4-benzoylphenyl)-phenylmethanone;ethane;methoxymethane
CID 91498275
[3-(2-ethoxybutan-2-yl)-4-methoxyphenyl]-phenylmethanone
CID 170274723

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylphenyl)butan-2-yl (2-methylpropan-2-yl)oxy carbonate?
The IUPAC name of 2-(4-benzoylphenyl)butan-2-yl (2-methylpropan-2-yl)oxy carbonate (CID 139777636) is 2-(4-benzoylphenyl)butan-2-yl (2-methylpropan-2-yl)oxy carbonate.
What is the SMILES notation for 2-(4-benzoylphenyl)butan-2-yl (2-methylpropan-2-yl)oxy carbonate?
The canonical SMILES for 2-(4-benzoylphenyl)butan-2-yl (2-methylpropan-2-yl)oxy carbonate is CCC(C)(OC(=O)OOC(C)(C)C)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(4-benzoylphenyl)butan-2-yl (2-methylpropan-2-yl)oxy carbonate?
The InChIKey is DYJNHQJFQYGAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c1-6-22(5,25-20(24)26-27-21(2,3)4)18-14-12-17(13-15-18)19(23)16-10-8-7-9-11-16/h7-15H,6H2,1-5H3.
What are the key properties of 2-(4-benzoylphenyl)butan-2-yl (2-methylpropan-2-yl)oxy carbonate?
2-(4-benzoylphenyl)butan-2-yl (2-methylpropan-2-yl)oxy carbonate has a molecular weight of 370.45 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylphenyl)butan-2-yl (2-methylpropan-2-yl)oxy carbonate is sourced from PubChem (CID 139777636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).