2,2,5-trimethyl-6-phenylmethoxybenzo[g][1,3]benzodioxin-4-one

C22H20O4 — CID 134846451

IUPAC2,2,5-trimethyl-6-phenylmethoxybenzo[g][1,3]benzodioxin-4-one
SMILESCc1c2c(cc3cccc(OCc4ccccc4)c13)OC(C)(C)OC2=O
InChIInChI=1S/C22H20O4/c1-14-19-16(12-18-20(14)21(23)26-22(2,3)25-18)10-7-11-17(19)24-13-15-8-5-4-6-9-15/h4-12H,13H2,1-3H3
InChIKeyIRVGJTYARBCOKR-UHFFFAOYSA-N
MW348.40 g/mol
LogP5.01
Rot. Bonds3

About 2,2,5-trimethyl-6-phenylmethoxybenzo[g][1,3]benzodioxin-4-one

2,2,5-trimethyl-6-phenylmethoxybenzo[g][1,3]benzodioxin-4-one (PubChem CID 134846451) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2,2,5-trimethyl-6-phenylmethoxybenzo[g][1,3]benzodioxin-4-one.

Molecular Properties

Compound Name2,2,5-trimethyl-6-phenylmethoxybenzo[g][1,3]benzodioxin-4-one
PubChem CID134846451
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Name2,2,5-trimethyl-6-phenylmethoxybenzo[g][1,3]benzodioxin-4-one
SMILESCc1c2c(cc3cccc(OCc4ccccc4)c13)OC(C)(C)OC2=O
InChIInChI=1S/C22H20O4/c1-14-19-16(12-18-20(14)21(23)26-22(2,3)25-18)10-7-11-17(19)24-13-15-8-5-4-6-9-15/h4-12H,13H2,1-3H3
InChIKeyIRVGJTYARBCOKR-UHFFFAOYSA-N
XLogP5.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.40
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethyl-6-phenylmethoxybenzo[g][1,3]benzodioxin-4-one?
The IUPAC name of 2,2,5-trimethyl-6-phenylmethoxybenzo[g][1,3]benzodioxin-4-one (CID 134846451) is 2,2,5-trimethyl-6-phenylmethoxybenzo[g][1,3]benzodioxin-4-one.
What is the SMILES notation for 2,2,5-trimethyl-6-phenylmethoxybenzo[g][1,3]benzodioxin-4-one?
The canonical SMILES for 2,2,5-trimethyl-6-phenylmethoxybenzo[g][1,3]benzodioxin-4-one is Cc1c2c(cc3cccc(OCc4ccccc4)c13)OC(C)(C)OC2=O.
What is the InChIKey of 2,2,5-trimethyl-6-phenylmethoxybenzo[g][1,3]benzodioxin-4-one?
The InChIKey is IRVGJTYARBCOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4/c1-14-19-16(12-18-20(14)21(23)26-22(2,3)25-18)10-7-11-17(19)24-13-15-8-5-4-6-9-15/h4-12H,13H2,1-3H3.
What are the key properties of 2,2,5-trimethyl-6-phenylmethoxybenzo[g][1,3]benzodioxin-4-one?
2,2,5-trimethyl-6-phenylmethoxybenzo[g][1,3]benzodioxin-4-one has a molecular weight of 348.40 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethyl-6-phenylmethoxybenzo[g][1,3]benzodioxin-4-one is sourced from PubChem (CID 134846451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).