2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetonitrile

C22H15NO6 — CID 70190784

IUPAC2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetonitrile
SMILESN#CCc1c(Oc2ccc3c(c2)OCO3)cccc1Oc1cccc2c1OCO2
InChIInChI=1S/C22H15NO6/c23-10-9-15-16(28-14-7-8-18-21(11-14)26-12-24-18)3-1-4-17(15)29-20-6-2-5-19-22(20)27-13-25-19/h1-8,11H,9,12-13H2
InChIKeyUJCDCODKRCOUHP-UHFFFAOYSA-N
MW389.36 g/mol
LogP4.79
Rot. Bonds5

About 2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetonitrile

2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetonitrile (PubChem CID 70190784) has the molecular formula C22H15NO6 and a molecular weight of 389.36 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetonitrile
PubChem CID70190784
Molecular FormulaC22H15NO6
Molecular Weight389.36 g/mol
Exact Mass389.09
IUPAC Name2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetonitrile
SMILESN#CCc1c(Oc2ccc3c(c2)OCO3)cccc1Oc1cccc2c1OCO2
InChIInChI=1S/C22H15NO6/c23-10-9-15-16(28-14-7-8-18-21(11-14)26-12-24-18)3-1-4-17(15)29-20-6-2-5-19-22(20)27-13-25-19/h1-8,11H,9,12-13H2
InChIKeyUJCDCODKRCOUHP-UHFFFAOYSA-N
XLogP4.79
TPSA79.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetic acid
CID 67621114
3-(1,3-benzodioxol-4-yloxy)benzoic acid
CID 57291744
3-(1,3-benzodioxol-5-yloxy)benzonitrile
CID 66843549
1-[2-(1,3-benzodioxol-5-yloxy)phenyl]-N-methylmethanamine
CID 43282413
1-[2-(1,3-benzodioxol-5-yloxy)-6-fluorophenyl]ethanamine
CID 43188982
N-[[2-(1,3-benzodioxol-5-yloxy)phenyl]methyl]propan-2-amine
CID 43282411
[2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]methanamine
CID 43314084
2-(1,3-benzodioxol-5-yloxy)-4-bromobenzaldehyde
CID 43364678
2-(4-methyl-1,3-benzodioxol-5-yl)acetonitrile
CID 84766833
[3-(1,3-benzodioxol-5-yloxy)-2-nitrophenyl]hydrazine
CID 80909958
1,3-benzodioxol-5-yl 3-phenoxybenzoate
CID 4565190
1-[2-(1,3-benzodioxol-5-yloxy)-4-bromophenyl]-N-methylmethanamine
CID 43282407

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetonitrile?
The IUPAC name of 2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetonitrile (CID 70190784) is 2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetonitrile?
The canonical SMILES for 2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetonitrile is N#CCc1c(Oc2ccc3c(c2)OCO3)cccc1Oc1cccc2c1OCO2.
What is the InChIKey of 2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetonitrile?
The InChIKey is UJCDCODKRCOUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO6/c23-10-9-15-16(28-14-7-8-18-21(11-14)26-12-24-18)3-1-4-17(15)29-20-6-2-5-19-22(20)27-13-25-19/h1-8,11H,9,12-13H2.
What are the key properties of 2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetonitrile?
2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetonitrile has a molecular weight of 389.36 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetonitrile is sourced from PubChem (CID 70190784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).