1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone

C23H22N2O6 — CID 2107885

IUPAC1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone
SMILESCc1cc(C(=O)COc2ccc([N+](=O)[O-])cc2)c(C)n1C[C@H]1COc2ccccc2O1
InChIInChI=1S/C23H22N2O6/c1-15-11-20(21(26)14-29-18-9-7-17(8-10-18)25(27)28)16(2)24(15)12-19-13-30-22-5-3-4-6-23(22)31-19/h3-11,19H,12-14H2,1-2H3/t19-/m0/s1
InChIKeyCJOXWBOLQYCVDQ-IBGZPJMESA-N
MW422.44 g/mol
LogP4.11
Rot. Bonds7

About 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone

1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone (PubChem CID 2107885) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone
PubChem CID2107885
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Name1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone
SMILESCc1cc(C(=O)COc2ccc([N+](=O)[O-])cc2)c(C)n1C[C@H]1COc2ccccc2O1
InChIInChI=1S/C23H22N2O6/c1-15-11-20(21(26)14-29-18-9-7-17(8-10-18)25(27)28)16(2)24(15)12-19-13-30-22-5-3-4-6-23(22)31-19/h3-11,19H,12-14H2,1-2H3/t19-/m0/s1
InChIKeyCJOXWBOLQYCVDQ-IBGZPJMESA-N
XLogP4.11
TPSA92.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 7503363
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
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 55557870
[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2102276
[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-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7769902
[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] 3-methylfuran-2-carboxylate
CID 18271732
[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-(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 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone?
The IUPAC name of 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone (CID 2107885) is 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone?
The canonical SMILES for 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone is Cc1cc(C(=O)COc2ccc([N+](=O)[O-])cc2)c(C)n1C[C@H]1COc2ccccc2O1.
What is the InChIKey of 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone?
The InChIKey is CJOXWBOLQYCVDQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22N2O6/c1-15-11-20(21(26)14-29-18-9-7-17(8-10-18)25(27)28)16(2)24(15)12-19-13-30-22-5-3-4-6-23(22)31-19/h3-11,19H,12-14H2,1-2H3/t19-/m0/s1.
What are the key properties of 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone?
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone has a molecular weight of 422.44 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone is sourced from PubChem (CID 2107885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).