4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile

C24H22N2O4 — CID 7503363

IUPAC4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
SMILESCc1cc(C(=O)COc2ccc(C#N)cc2)c(C)n1C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C24H22N2O4/c1-16-11-21(22(27)15-28-19-9-7-18(12-25)8-10-19)17(2)26(16)13-20-14-29-23-5-3-4-6-24(23)30-20/h3-11,20H,13-15H2,1-2H3/t20-/m1/s1
InChIKeyWLTBTBJIKUBUGQ-HXUWFJFHSA-N
MW402.45 g/mol
LogP4.08
Rot. Bonds6

About 4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile

4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile (PubChem CID 7503363) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
PubChem CID7503363
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
SMILESCc1cc(C(=O)COc2ccc(C#N)cc2)c(C)n1C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C24H22N2O4/c1-16-11-21(22(27)15-28-19-9-7-18(12-25)8-10-19)17(2)26(16)13-20-14-29-23-5-3-4-6-24(23)30-20/h3-11,20H,13-15H2,1-2H3/t20-/m1/s1
InChIKeyWLTBTBJIKUBUGQ-HXUWFJFHSA-N
XLogP4.08
TPSA73.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone
CID 2107885
2-(3-acetylphenoxy)-1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 41321231
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2-fluorophenoxy)ethanone
CID 7892104
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methylfuran-2-carboxylate
CID 18271732
2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile
CID 17392621
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 3993921
[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethylbenzoate
CID 2100454
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-difluorobenzoate
CID 4031784
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 46822990
[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate
CID 2626194
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 4242074
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,6-dichlorobenzoate
CID 3978162

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile (CID 7503363) is 4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile is Cc1cc(C(=O)COc2ccc(C#N)cc2)c(C)n1C[C@@H]1COc2ccccc2O1.
What is the InChIKey of 4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is WLTBTBJIKUBUGQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-16-11-21(22(27)15-28-19-9-7-18(12-25)8-10-19)17(2)26(16)13-20-14-29-23-5-3-4-6-24(23)30-20/h3-11,20H,13-15H2,1-2H3/t20-/m1/s1.
What are the key properties of 4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile?
4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 402.45 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 7503363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).