2,2-dimethyl-6-(2-methylpropyl)-5-phenylmethoxy-1,3-benzodioxin-4-one

C21H24O4 — CID 59127502

IUPAC2,2-dimethyl-6-(2-methylpropyl)-5-phenylmethoxy-1,3-benzodioxin-4-one
SMILESCC(C)Cc1ccc2c(c1OCc1ccccc1)C(=O)OC(C)(C)O2
InChIInChI=1S/C21H24O4/c1-14(2)12-16-10-11-17-18(20(22)25-21(3,4)24-17)19(16)23-13-15-8-6-5-7-9-15/h5-11,14H,12-13H2,1-4H3
InChIKeyPXXQEYPBEFMBHV-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.75
Rot. Bonds5

About 2,2-dimethyl-6-(2-methylpropyl)-5-phenylmethoxy-1,3-benzodioxin-4-one

2,2-dimethyl-6-(2-methylpropyl)-5-phenylmethoxy-1,3-benzodioxin-4-one (PubChem CID 59127502) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2,2-dimethyl-6-(2-methylpropyl)-5-phenylmethoxy-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-6-(2-methylpropyl)-5-phenylmethoxy-1,3-benzodioxin-4-one
PubChem CID59127502
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name2,2-dimethyl-6-(2-methylpropyl)-5-phenylmethoxy-1,3-benzodioxin-4-one
SMILESCC(C)Cc1ccc2c(c1OCc1ccccc1)C(=O)OC(C)(C)O2
InChIInChI=1S/C21H24O4/c1-14(2)12-16-10-11-17-18(20(22)25-21(3,4)24-17)19(16)23-13-15-8-6-5-7-9-15/h5-11,14H,12-13H2,1-4H3
InChIKeyPXXQEYPBEFMBHV-UHFFFAOYSA-N
XLogP4.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(2-methylpropyl)-5-phenylmethoxy-1,3-benzodioxin-4-one?
The IUPAC name of 2,2-dimethyl-6-(2-methylpropyl)-5-phenylmethoxy-1,3-benzodioxin-4-one (CID 59127502) is 2,2-dimethyl-6-(2-methylpropyl)-5-phenylmethoxy-1,3-benzodioxin-4-one.
What is the SMILES notation for 2,2-dimethyl-6-(2-methylpropyl)-5-phenylmethoxy-1,3-benzodioxin-4-one?
The canonical SMILES for 2,2-dimethyl-6-(2-methylpropyl)-5-phenylmethoxy-1,3-benzodioxin-4-one is CC(C)Cc1ccc2c(c1OCc1ccccc1)C(=O)OC(C)(C)O2.
What is the InChIKey of 2,2-dimethyl-6-(2-methylpropyl)-5-phenylmethoxy-1,3-benzodioxin-4-one?
The InChIKey is PXXQEYPBEFMBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-14(2)12-16-10-11-17-18(20(22)25-21(3,4)24-17)19(16)23-13-15-8-6-5-7-9-15/h5-11,14H,12-13H2,1-4H3.
What are the key properties of 2,2-dimethyl-6-(2-methylpropyl)-5-phenylmethoxy-1,3-benzodioxin-4-one?
2,2-dimethyl-6-(2-methylpropyl)-5-phenylmethoxy-1,3-benzodioxin-4-one has a molecular weight of 340.42 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(2-methylpropyl)-5-phenylmethoxy-1,3-benzodioxin-4-one is sourced from PubChem (CID 59127502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).