2-(1,3-benzodioxol-5-yl)-3,5-ditert-butylphenol

C21H26O3 — CID 10336510

IUPAC2-(1,3-benzodioxol-5-yl)-3,5-ditert-butylphenol
SMILESCC(C)(C)c1cc(O)c(-c2ccc3c(c2)OCO3)c(C(C)(C)C)c1
InChIInChI=1S/C21H26O3/c1-20(2,3)14-10-15(21(4,5)6)19(16(22)11-14)13-7-8-17-18(9-13)24-12-23-17/h7-11,22H,12H2,1-6H3
InChIKeyCMMATXIPQWFADP-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.38
Rot. Bonds1

About 2-(1,3-benzodioxol-5-yl)-3,5-ditert-butylphenol

2-(1,3-benzodioxol-5-yl)-3,5-ditert-butylphenol (PubChem CID 10336510) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3,5-ditert-butylphenol.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3,5-ditert-butylphenol
PubChem CID10336510
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name2-(1,3-benzodioxol-5-yl)-3,5-ditert-butylphenol
SMILESCC(C)(C)c1cc(O)c(-c2ccc3c(c2)OCO3)c(C(C)(C)C)c1
InChIInChI=1S/C21H26O3/c1-20(2,3)14-10-15(21(4,5)6)19(16(22)11-14)13-7-8-17-18(9-13)24-12-23-17/h7-11,22H,12H2,1-6H3
InChIKeyCMMATXIPQWFADP-UHFFFAOYSA-N
XLogP5.38
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-ditert-butyl-2-phenylphenol;titanium(2+);dichloride
CID 174365709
4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
CID 141023999
3,5-ditert-butyl-2-phenylphenol;dichlorotitanium
CID 174365708
[4-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]-phenylmethanone
CID 162666599
2-(1,3-benzodioxol-5-yl)propan-2-ol
CID 11819632
methyl 2-[2-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]acetate
CID 11208853
4-(1,3-benzodioxol-5-yl)-2-chlorophenol
CID 39232296
dimethyl 8-(1,3-benzodioxol-5-yl)-5-hydroxybenzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 10455017
5-(1,1-difluoroethyl)-1,3-benzodioxole
CID 116841522
acetic acid;6-tert-butylbicyclo[2.2.0]hexa-1(6),2,4-trien-2-ol
CID 21199772
4-(1,3-benzodioxol-5-yl)-3-methylphenol
CID 54078563
1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone
CID 43337774

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3,5-ditert-butylphenol?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3,5-ditert-butylphenol (CID 10336510) is 2-(1,3-benzodioxol-5-yl)-3,5-ditert-butylphenol.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3,5-ditert-butylphenol?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3,5-ditert-butylphenol is CC(C)(C)c1cc(O)c(-c2ccc3c(c2)OCO3)c(C(C)(C)C)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3,5-ditert-butylphenol?
The InChIKey is CMMATXIPQWFADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-20(2,3)14-10-15(21(4,5)6)19(16(22)11-14)13-7-8-17-18(9-13)24-12-23-17/h7-11,22H,12H2,1-6H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3,5-ditert-butylphenol?
2-(1,3-benzodioxol-5-yl)-3,5-ditert-butylphenol has a molecular weight of 326.44 g/mol, XLogP of 5.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3,5-ditert-butylphenol is sourced from PubChem (CID 10336510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).