4-(1,3-benzodioxol-5-yl)-3-methylphenol

C14H12O3 — CID 54078563

IUPAC4-(1,3-benzodioxol-5-yl)-3-methylphenol
SMILESCc1cc(O)ccc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C14H12O3/c1-9-6-11(15)3-4-12(9)10-2-5-13-14(7-10)17-8-16-13/h2-7,15H,8H2,1H3
InChIKeyUILDVZGLLKRWAG-UHFFFAOYSA-N
MW228.25 g/mol
LogP3.10
Rot. Bonds1

About 4-(1,3-benzodioxol-5-yl)-3-methylphenol

4-(1,3-benzodioxol-5-yl)-3-methylphenol (PubChem CID 54078563) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-3-methylphenol.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-3-methylphenol
PubChem CID54078563
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Name4-(1,3-benzodioxol-5-yl)-3-methylphenol
SMILESCc1cc(O)ccc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C14H12O3/c1-9-6-11(15)3-4-12(9)10-2-5-13-14(7-10)17-8-16-13/h2-7,15H,8H2,1H3
InChIKeyUILDVZGLLKRWAG-UHFFFAOYSA-N
XLogP3.10
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-benzodioxol-5-ol;methane
CID 68940822
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(hydroxymethyl)phenol
CID 174573301
3-(1,3-benzodioxol-5-yl)-6-hydroxychromen-2-one
CID 44562448
5-(1,3-benzodioxol-5-yl)-4-methyl-2-propan-2-ylpyridine
CID 144787170
4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
CID 141023999
1,3-benzodioxol-5-ol;formic acid
CID 22468167
2-(1,3-benzodioxol-5-yl)-1-benzofuran-6-ol
CID 11499814
[5-[3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)phenyl]-2-(1,3-benzodioxol-5-yl)phenyl]methanamine
CID 154597141
4-(1,3-benzodioxol-5-yl)-7,8-dimethoxynaphthalen-2-ol
CID 102203361
4-(4-ethylphenyl)-3-methylphenol
CID 83130010
methane;5-methyl-1,3-benzodioxole;1,4-xylene
CID 160857167
4-(4-hydroxy-2-methylphenyl)-3-methylphenol;4-(4-hydroxy-3-methylphenyl)-2-methylphenol
CID 71293385

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-methylphenol?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-methylphenol (CID 54078563) is 4-(1,3-benzodioxol-5-yl)-3-methylphenol.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-3-methylphenol?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-3-methylphenol is Cc1cc(O)ccc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-3-methylphenol?
The InChIKey is UILDVZGLLKRWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3/c1-9-6-11(15)3-4-12(9)10-2-5-13-14(7-10)17-8-16-13/h2-7,15H,8H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-3-methylphenol?
4-(1,3-benzodioxol-5-yl)-3-methylphenol has a molecular weight of 228.25 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-3-methylphenol is sourced from PubChem (CID 54078563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).