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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[(4-methoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]quinoline
CID 91664973
1-(bromomethyl)-4-methoxy-2-(3-methylbutoxy)benzene
CID 61269278
1-[4-methoxy-2-(3-methylbutoxy)phenyl]-N-methylmethanamine
CID 61268710
5-ethoxy-6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxole
CID 679971
2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-methylethanamine
CID 90665682
N-[[4-methoxy-3-(3-methylbutoxy)phenyl]-[[2-(4-methoxyphenyl)acetyl]amino]methyl]-2-(4-methoxyphenyl)acetamide
CID 18890110
1-[2,5-bis(chloromethyl)phenyl]-2-(4-methoxyphenyl)-4,5-bis(3-methylbutoxy)benzene
CID 102176019
1-[1,3-benzodioxol-5-ylmethyl-[(6-methoxynaphthalen-2-yl)methyl]amino]propan-2-ol
CID 46962137
[5-methoxy-2-(3-methylbutoxy)phenyl]boronic acid
CID 104706043
N-methyl-1-[6-(2-propan-2-yloxyethoxy)-1,3-benzodioxol-5-yl]methanamine
CID 55012013
(2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2126779
5-[(1R)-1-(4-methoxyphenyl)ethyl]-6-prop-2-enoxy-1,3-benzodioxole
CID 6992694

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).