4-[(4-ethyl-2,3-dimethylphenoxy)methyl]-6-methylfuro[3,2-f][1,3]benzodioxole

C21H22O4 — CID 90441248

IUPAC4-[(4-ethyl-2,3-dimethylphenoxy)methyl]-6-methylfuro[3,2-f][1,3]benzodioxole
SMILESCCc1ccc(OCc2c3c(cc4cc(C)oc24)OCO3)c(C)c1C
InChIInChI=1S/C21H22O4/c1-5-15-6-7-18(14(4)13(15)3)22-10-17-20-16(8-12(2)25-20)9-19-21(17)24-11-23-19/h6-9H,5,10-11H2,1-4H3
InChIKeyUKRJXTMVLFCTKM-UHFFFAOYSA-N
MW338.40 g/mol
LogP5.23
Rot. Bonds4

About 4-[(4-ethyl-2,3-dimethylphenoxy)methyl]-6-methylfuro[3,2-f][1,3]benzodioxole

4-[(4-ethyl-2,3-dimethylphenoxy)methyl]-6-methylfuro[3,2-f][1,3]benzodioxole (PubChem CID 90441248) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is 4-[(4-ethyl-2,3-dimethylphenoxy)methyl]-6-methylfuro[3,2-f][1,3]benzodioxole.

Molecular Properties

Compound Name4-[(4-ethyl-2,3-dimethylphenoxy)methyl]-6-methylfuro[3,2-f][1,3]benzodioxole
PubChem CID90441248
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name4-[(4-ethyl-2,3-dimethylphenoxy)methyl]-6-methylfuro[3,2-f][1,3]benzodioxole
SMILESCCc1ccc(OCc2c3c(cc4cc(C)oc24)OCO3)c(C)c1C
InChIInChI=1S/C21H22O4/c1-5-15-6-7-18(14(4)13(15)3)22-10-17-20-16(8-12(2)25-20)9-19-21(17)24-11-23-19/h6-9H,5,10-11H2,1-4H3
InChIKeyUKRJXTMVLFCTKM-UHFFFAOYSA-N
XLogP5.23
TPSA40.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.40
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-2,3-dimethylphenoxy)methyl]-6-methylfuro[3,2-f][1,3]benzodioxole?
The IUPAC name of 4-[(4-ethyl-2,3-dimethylphenoxy)methyl]-6-methylfuro[3,2-f][1,3]benzodioxole (CID 90441248) is 4-[(4-ethyl-2,3-dimethylphenoxy)methyl]-6-methylfuro[3,2-f][1,3]benzodioxole.
What is the SMILES notation for 4-[(4-ethyl-2,3-dimethylphenoxy)methyl]-6-methylfuro[3,2-f][1,3]benzodioxole?
The canonical SMILES for 4-[(4-ethyl-2,3-dimethylphenoxy)methyl]-6-methylfuro[3,2-f][1,3]benzodioxole is CCc1ccc(OCc2c3c(cc4cc(C)oc24)OCO3)c(C)c1C.
What is the InChIKey of 4-[(4-ethyl-2,3-dimethylphenoxy)methyl]-6-methylfuro[3,2-f][1,3]benzodioxole?
The InChIKey is UKRJXTMVLFCTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-5-15-6-7-18(14(4)13(15)3)22-10-17-20-16(8-12(2)25-20)9-19-21(17)24-11-23-19/h6-9H,5,10-11H2,1-4H3.
What are the key properties of 4-[(4-ethyl-2,3-dimethylphenoxy)methyl]-6-methylfuro[3,2-f][1,3]benzodioxole?
4-[(4-ethyl-2,3-dimethylphenoxy)methyl]-6-methylfuro[3,2-f][1,3]benzodioxole has a molecular weight of 338.40 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-2,3-dimethylphenoxy)methyl]-6-methylfuro[3,2-f][1,3]benzodioxole is sourced from PubChem (CID 90441248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).