5-[(4-methoxyphenyl)methyl]-6-(3-methylbutoxy)-1,3-benzodioxole

C20H24O4 — CID 13035011

IUPAC5-[(4-methoxyphenyl)methyl]-6-(3-methylbutoxy)-1,3-benzodioxole
SMILESCOc1ccc(Cc2cc3c(cc2OCCC(C)C)OCO3)cc1
InChIInChI=1S/C20H24O4/c1-14(2)8-9-22-18-12-20-19(23-13-24-20)11-16(18)10-15-4-6-17(21-3)7-5-15/h4-7,11-12,14H,8-10,13H2,1-3H3
InChIKeyVBMABWJYNGCXJF-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.44
Rot. Bonds7

About 5-[(4-methoxyphenyl)methyl]-6-(3-methylbutoxy)-1,3-benzodioxole

5-[(4-methoxyphenyl)methyl]-6-(3-methylbutoxy)-1,3-benzodioxole (PubChem CID 13035011) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-6-(3-methylbutoxy)-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-6-(3-methylbutoxy)-1,3-benzodioxole
PubChem CID13035011
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name5-[(4-methoxyphenyl)methyl]-6-(3-methylbutoxy)-1,3-benzodioxole
SMILESCOc1ccc(Cc2cc3c(cc2OCCC(C)C)OCO3)cc1
InChIInChI=1S/C20H24O4/c1-14(2)8-9-22-18-12-20-19(23-13-24-20)11-16(18)10-15-4-6-17(21-3)7-5-15/h4-7,11-12,14H,8-10,13H2,1-3H3
InChIKeyVBMABWJYNGCXJF-UHFFFAOYSA-N
XLogP4.44
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-6-(3-methylbutoxy)-1,3-benzodioxole?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-6-(3-methylbutoxy)-1,3-benzodioxole (CID 13035011) is 5-[(4-methoxyphenyl)methyl]-6-(3-methylbutoxy)-1,3-benzodioxole.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-6-(3-methylbutoxy)-1,3-benzodioxole?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-6-(3-methylbutoxy)-1,3-benzodioxole is COc1ccc(Cc2cc3c(cc2OCCC(C)C)OCO3)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-6-(3-methylbutoxy)-1,3-benzodioxole?
The InChIKey is VBMABWJYNGCXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c1-14(2)8-9-22-18-12-20-19(23-13-24-20)11-16(18)10-15-4-6-17(21-3)7-5-15/h4-7,11-12,14H,8-10,13H2,1-3H3.
What are the key properties of 5-[(4-methoxyphenyl)methyl]-6-(3-methylbutoxy)-1,3-benzodioxole?
5-[(4-methoxyphenyl)methyl]-6-(3-methylbutoxy)-1,3-benzodioxole has a molecular weight of 328.41 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-6-(3-methylbutoxy)-1,3-benzodioxole is sourced from PubChem (CID 13035011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).