3-tert-butylperoxy-3-[(4-methylphenyl)methyl]chromene-2,4-dione

C21H22O5 — CID 154712444

IUPAC3-tert-butylperoxy-3-[(4-methylphenyl)methyl]chromene-2,4-dione
SMILESCc1ccc(CC2(OOC(C)(C)C)C(=O)Oc3ccccc3C2=O)cc1
InChIInChI=1S/C21H22O5/c1-14-9-11-15(12-10-14)13-21(26-25-20(2,3)4)18(22)16-7-5-6-8-17(16)24-19(21)23/h5-12H,13H2,1-4H3
InChIKeyKKFPTYWPESYTEG-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.82
Rot. Bonds4

About 3-tert-butylperoxy-3-[(4-methylphenyl)methyl]chromene-2,4-dione

3-tert-butylperoxy-3-[(4-methylphenyl)methyl]chromene-2,4-dione (PubChem CID 154712444) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is 3-tert-butylperoxy-3-[(4-methylphenyl)methyl]chromene-2,4-dione.

Molecular Properties

Compound Name3-tert-butylperoxy-3-[(4-methylphenyl)methyl]chromene-2,4-dione
PubChem CID154712444
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name3-tert-butylperoxy-3-[(4-methylphenyl)methyl]chromene-2,4-dione
SMILESCc1ccc(CC2(OOC(C)(C)C)C(=O)Oc3ccccc3C2=O)cc1
InChIInChI=1S/C21H22O5/c1-14-9-11-15(12-10-14)13-21(26-25-20(2,3)4)18(22)16-7-5-6-8-17(16)24-19(21)23/h5-12H,13H2,1-4H3
InChIKeyKKFPTYWPESYTEG-UHFFFAOYSA-N
XLogP3.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-3-tert-butylperoxychromene-2,4-dione
CID 154712950
ethyl 2-[2-[(4-methylphenyl)methyl]-1,3-dioxoinden-2-yl]acetate
CID 790489
tert-butyl (E)-4-[(3S)-3-benzyl-2-oxo-1-benzofuran-3-yl]but-2-enoate
CID 122212789
3-(2-methoxyprop-2-enoxy)-3-methylchromene-2,4-dione
CID 157185705
(3S)-3-benzyl-5-methyl-3-phenyl-1-benzofuran-2-one
CID 162398249
3-(2-methylbut-3-en-2-yl)-3-(3-methylbut-2-enyl)chromene-2,4-dione
CID 101243052
3-fluoro-3-[(4-fluorophenyl)methyl]-1-benzofuran-2-one
CID 71739148
2-methoxy-2-methyl-1-benzofuran-3-one
CID 13400306
6-[(4-methylphenyl)methyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 23594102
3'-[(N,4-dimethylanilino)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 140885373
(3S)-3-[bis[4-(dimethylamino)phenyl]methyl]-3-[(3-methylphenyl)methyl]-1-benzofuran-2-one
CID 132516424
9-[bis(4-methylphenyl)methylidene]xanthene
CID 15914606

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylperoxy-3-[(4-methylphenyl)methyl]chromene-2,4-dione?
The IUPAC name of 3-tert-butylperoxy-3-[(4-methylphenyl)methyl]chromene-2,4-dione (CID 154712444) is 3-tert-butylperoxy-3-[(4-methylphenyl)methyl]chromene-2,4-dione.
What is the SMILES notation for 3-tert-butylperoxy-3-[(4-methylphenyl)methyl]chromene-2,4-dione?
The canonical SMILES for 3-tert-butylperoxy-3-[(4-methylphenyl)methyl]chromene-2,4-dione is Cc1ccc(CC2(OOC(C)(C)C)C(=O)Oc3ccccc3C2=O)cc1.
What is the InChIKey of 3-tert-butylperoxy-3-[(4-methylphenyl)methyl]chromene-2,4-dione?
The InChIKey is KKFPTYWPESYTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-14-9-11-15(12-10-14)13-21(26-25-20(2,3)4)18(22)16-7-5-6-8-17(16)24-19(21)23/h5-12H,13H2,1-4H3.
What are the key properties of 3-tert-butylperoxy-3-[(4-methylphenyl)methyl]chromene-2,4-dione?
3-tert-butylperoxy-3-[(4-methylphenyl)methyl]chromene-2,4-dione has a molecular weight of 354.40 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylperoxy-3-[(4-methylphenyl)methyl]chromene-2,4-dione is sourced from PubChem (CID 154712444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).