2-[2-(1,3-benzodioxol-5-yl)propyl]-4-propan-2-yl-1,3-benzodioxole

C20H22O4 — CID 146494272

IUPAC2-[2-(1,3-benzodioxol-5-yl)propyl]-4-propan-2-yl-1,3-benzodioxole
SMILESCC(C)c1cccc2c1OC(CC(C)c1ccc3c(c1)OCO3)O2
InChIInChI=1S/C20H22O4/c1-12(2)15-5-4-6-17-20(15)24-19(23-17)9-13(3)14-7-8-16-18(10-14)22-11-21-16/h4-8,10,12-13,19H,9,11H2,1-3H3
InChIKeyJRWXVRYINJNHOP-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.83
Rot. Bonds4

About 2-[2-(1,3-benzodioxol-5-yl)propyl]-4-propan-2-yl-1,3-benzodioxole

2-[2-(1,3-benzodioxol-5-yl)propyl]-4-propan-2-yl-1,3-benzodioxole (PubChem CID 146494272) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)propyl]-4-propan-2-yl-1,3-benzodioxole.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)propyl]-4-propan-2-yl-1,3-benzodioxole
PubChem CID146494272
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)propyl]-4-propan-2-yl-1,3-benzodioxole
SMILESCC(C)c1cccc2c1OC(CC(C)c1ccc3c(c1)OCO3)O2
InChIInChI=1S/C20H22O4/c1-12(2)15-5-4-6-17-20(15)24-19(23-17)9-13(3)14-7-8-16-18(10-14)22-11-21-16/h4-8,10,12-13,19H,9,11H2,1-3H3
InChIKeyJRWXVRYINJNHOP-UHFFFAOYSA-N
XLogP4.83
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
2,2,3,3-tetradeuterio-6-propan-2-yl-1,4-benzodioxine
CID 88993276
(Z)-3-(1,3-benzodioxol-5-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 2169632
2,5-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 166819629
2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)propan-1-amine
CID 67559257
N-[1-(1,3-benzodioxol-5-yl)ethyl]ethanesulfonamide
CID 22773282
3-(2-phenylpropyl)-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 170149059
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 35071968
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 8543601
1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid
CID 3280133
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide
CID 108947213

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)propyl]-4-propan-2-yl-1,3-benzodioxole?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)propyl]-4-propan-2-yl-1,3-benzodioxole (CID 146494272) is 2-[2-(1,3-benzodioxol-5-yl)propyl]-4-propan-2-yl-1,3-benzodioxole.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)propyl]-4-propan-2-yl-1,3-benzodioxole?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)propyl]-4-propan-2-yl-1,3-benzodioxole is CC(C)c1cccc2c1OC(CC(C)c1ccc3c(c1)OCO3)O2.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)propyl]-4-propan-2-yl-1,3-benzodioxole?
The InChIKey is JRWXVRYINJNHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-12(2)15-5-4-6-17-20(15)24-19(23-17)9-13(3)14-7-8-16-18(10-14)22-11-21-16/h4-8,10,12-13,19H,9,11H2,1-3H3.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)propyl]-4-propan-2-yl-1,3-benzodioxole?
2-[2-(1,3-benzodioxol-5-yl)propyl]-4-propan-2-yl-1,3-benzodioxole has a molecular weight of 326.39 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)propyl]-4-propan-2-yl-1,3-benzodioxole is sourced from PubChem (CID 146494272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).