2-tert-butyl-2-methyl-5,6-diphenyl-1,3-dioxin-4-one

C21H22O3 — CID 171987741

IUPAC2-tert-butyl-2-methyl-5,6-diphenyl-1,3-dioxin-4-one
SMILESCC(C)(C)C1(C)OC(=O)C(c2ccccc2)=C(c2ccccc2)O1
InChIInChI=1S/C21H22O3/c1-20(2,3)21(4)23-18(16-13-9-6-10-14-16)17(19(22)24-21)15-11-7-5-8-12-15/h5-14H,1-4H3
InChIKeyZLNIFUMSDLCVDU-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.89
Rot. Bonds2

About 2-tert-butyl-2-methyl-5,6-diphenyl-1,3-dioxin-4-one

2-tert-butyl-2-methyl-5,6-diphenyl-1,3-dioxin-4-one (PubChem CID 171987741) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 2-tert-butyl-2-methyl-5,6-diphenyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name2-tert-butyl-2-methyl-5,6-diphenyl-1,3-dioxin-4-one
PubChem CID171987741
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name2-tert-butyl-2-methyl-5,6-diphenyl-1,3-dioxin-4-one
SMILESCC(C)(C)C1(C)OC(=O)C(c2ccccc2)=C(c2ccccc2)O1
InChIInChI=1S/C21H22O3/c1-20(2,3)21(4)23-18(16-13-9-6-10-14-16)17(19(22)24-21)15-11-7-5-8-12-15/h5-14H,1-4H3
InChIKeyZLNIFUMSDLCVDU-UHFFFAOYSA-N
XLogP4.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-methyl-5,6-diphenyl-1,3-dioxin-4-one?
The IUPAC name of 2-tert-butyl-2-methyl-5,6-diphenyl-1,3-dioxin-4-one (CID 171987741) is 2-tert-butyl-2-methyl-5,6-diphenyl-1,3-dioxin-4-one.
What is the SMILES notation for 2-tert-butyl-2-methyl-5,6-diphenyl-1,3-dioxin-4-one?
The canonical SMILES for 2-tert-butyl-2-methyl-5,6-diphenyl-1,3-dioxin-4-one is CC(C)(C)C1(C)OC(=O)C(c2ccccc2)=C(c2ccccc2)O1.
What is the InChIKey of 2-tert-butyl-2-methyl-5,6-diphenyl-1,3-dioxin-4-one?
The InChIKey is ZLNIFUMSDLCVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-20(2,3)21(4)23-18(16-13-9-6-10-14-16)17(19(22)24-21)15-11-7-5-8-12-15/h5-14H,1-4H3.
What are the key properties of 2-tert-butyl-2-methyl-5,6-diphenyl-1,3-dioxin-4-one?
2-tert-butyl-2-methyl-5,6-diphenyl-1,3-dioxin-4-one has a molecular weight of 322.40 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-methyl-5,6-diphenyl-1,3-dioxin-4-one is sourced from PubChem (CID 171987741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).