4,6-dimethyl-4-phenyl-1,3-benzodioxin-2-one

C16H14O3 — CID 86245402

IUPAC4,6-dimethyl-4-phenyl-1,3-benzodioxin-2-one
SMILESCc1ccc2c(c1)C(C)(c1ccccc1)OC(=O)O2
InChIInChI=1S/C16H14O3/c1-11-8-9-14-13(10-11)16(2,19-15(17)18-14)12-6-4-3-5-7-12/h3-10H,1-2H3
InChIKeyOFUAMCCMNSRXHF-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.79
Rot. Bonds1

About 4,6-dimethyl-4-phenyl-1,3-benzodioxin-2-one

4,6-dimethyl-4-phenyl-1,3-benzodioxin-2-one (PubChem CID 86245402) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is 4,6-dimethyl-4-phenyl-1,3-benzodioxin-2-one.

Molecular Properties

Compound Name4,6-dimethyl-4-phenyl-1,3-benzodioxin-2-one
PubChem CID86245402
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Name4,6-dimethyl-4-phenyl-1,3-benzodioxin-2-one
SMILESCc1ccc2c(c1)C(C)(c1ccccc1)OC(=O)O2
InChIInChI=1S/C16H14O3/c1-11-8-9-14-13(10-11)16(2,19-15(17)18-14)12-6-4-3-5-7-12/h3-10H,1-2H3
InChIKeyOFUAMCCMNSRXHF-UHFFFAOYSA-N
XLogP3.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-benzyl-5-methyl-3-phenyl-1-benzofuran-2-one
CID 162398249
(11S,15R)-5-methyl-11,15-diphenyl-12,14-dioxatetracyclo[8.5.0.03,8.011,15]pentadeca-1(10),2,4,6,8-pentaen-13-one
CID 134948571
3,3,5-trimethyl-2-benzofuran-1-one
CID 851072
2,6-dimethyl-2,4-diphenylchromene
CID 132534957
4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one
CID 68845948
3,5-dimethyl-3-(2-phenylmethoxyphenyl)-1-benzofuran-2-one
CID 11267934
(3S)-2',2',5-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-2-one
CID 101227138
5-methyl-1-benzofuran-2,3-dione
CID 56974146
(5S)-2,2,5-trimethyl-5-phenyl-1,3-dioxolan-4-one
CID 129405830
4-hydroxyimino-5-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 137242028
4-(iodomethyl)-4-methyl-1,3-benzodioxin-2-one
CID 86245383
benzoic acid;9-chloro-2,7-dimethyl-9-phenylxanthene;1-methyl-4-(4-methylphenoxy)benzene
CID 159666195

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-4-phenyl-1,3-benzodioxin-2-one?
The IUPAC name of 4,6-dimethyl-4-phenyl-1,3-benzodioxin-2-one (CID 86245402) is 4,6-dimethyl-4-phenyl-1,3-benzodioxin-2-one.
What is the SMILES notation for 4,6-dimethyl-4-phenyl-1,3-benzodioxin-2-one?
The canonical SMILES for 4,6-dimethyl-4-phenyl-1,3-benzodioxin-2-one is Cc1ccc2c(c1)C(C)(c1ccccc1)OC(=O)O2.
What is the InChIKey of 4,6-dimethyl-4-phenyl-1,3-benzodioxin-2-one?
The InChIKey is OFUAMCCMNSRXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c1-11-8-9-14-13(10-11)16(2,19-15(17)18-14)12-6-4-3-5-7-12/h3-10H,1-2H3.
What are the key properties of 4,6-dimethyl-4-phenyl-1,3-benzodioxin-2-one?
4,6-dimethyl-4-phenyl-1,3-benzodioxin-2-one has a molecular weight of 254.28 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-4-phenyl-1,3-benzodioxin-2-one is sourced from PubChem (CID 86245402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).