2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)propanenitrile

C19H19NO4 — CID 82141867

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)propanenitrile
SMILESCOc1ccc(OC)c(CC(C#N)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C19H19NO4/c1-21-16-4-6-17(22-2)14(10-16)9-15(12-20)13-3-5-18-19(11-13)24-8-7-23-18/h3-6,10-11,15H,7-9H2,1-2H3
InChIKeyGKENTZOBQGZQOR-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.32
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)propanenitrile

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)propanenitrile (PubChem CID 82141867) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)propanenitrile.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)propanenitrile
PubChem CID82141867
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)propanenitrile
SMILESCOc1ccc(OC)c(CC(C#N)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C19H19NO4/c1-21-16-4-6-17(22-2)14(10-16)9-15(12-20)13-3-5-18-19(11-13)24-8-7-23-18/h3-6,10-11,15H,7-9H2,1-2H3
InChIKeyGKENTZOBQGZQOR-UHFFFAOYSA-N
XLogP3.32
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,5-dimethoxyphenyl)methyl]ethanamine
CID 95586350
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanenitrile
CID 82139922
2-(5-chloro-2-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanenitrile
CID 82140662
2-[(2,5-dimethoxyphenyl)methyl]-3-hydroxypropanenitrile
CID 82350267
6-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 61096093
1,3-benzodioxol-5-yl-(2,5-dimethoxyphenyl)methanol
CID 61099714
2-(1,3-benzodioxol-5-yl)-4-(4-methoxy-3-methylphenyl)-4-oxobutanenitrile
CID 10336303
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methoxyphenyl)ethanol
CID 61087862
7-[bromo-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 61097278
2-(3-chloro-4-methoxyphenyl)-3-(5-ethyl-2-methoxyphenyl)propanenitrile
CID 82141551
2-(3-amino-4-methoxyphenyl)-3-(4-methoxy-2-nitrophenyl)propanenitrile
CID 11977113
2,3-dihydro-1,4-benzodioxin-6-yl-(3-methoxy-4-methylphenyl)methanamine
CID 43186694

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)propanenitrile?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)propanenitrile (CID 82141867) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)propanenitrile.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)propanenitrile?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)propanenitrile is COc1ccc(OC)c(CC(C#N)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)propanenitrile?
The InChIKey is GKENTZOBQGZQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-21-16-4-6-17(22-2)14(10-16)9-15(12-20)13-3-5-18-19(11-13)24-8-7-23-18/h3-6,10-11,15H,7-9H2,1-2H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)propanenitrile?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)propanenitrile has a molecular weight of 325.36 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)propanenitrile is sourced from PubChem (CID 82141867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).