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

C23H22FNO4 — CID 7892104

IUPAC1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2-fluorophenoxy)ethanone
SMILESCc1cc(C(=O)COc2ccccc2F)c(C)n1C[C@H]1COc2ccccc2O1
InChIInChI=1S/C23H22FNO4/c1-15-11-18(20(26)14-28-21-8-4-3-7-19(21)24)16(2)25(15)12-17-13-27-22-9-5-6-10-23(22)29-17/h3-11,17H,12-14H2,1-2H3/t17-/m0/s1
InChIKeyYNHAWMSQRYDBSC-KRWDZBQOSA-N
MW395.43 g/mol
LogP4.35
Rot. Bonds6

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

1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2-fluorophenoxy)ethanone (PubChem CID 7892104) has the molecular formula C23H22FNO4 and a molecular weight of 395.43 g/mol. Its IUPAC name is 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2-fluorophenoxy)ethanone
PubChem CID7892104
Molecular FormulaC23H22FNO4
Molecular Weight395.43 g/mol
Exact Mass395.15
IUPAC Name1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2-fluorophenoxy)ethanone
SMILESCc1cc(C(=O)COc2ccccc2F)c(C)n1C[C@H]1COc2ccccc2O1
InChIInChI=1S/C23H22FNO4/c1-15-11-18(20(26)14-28-21-8-4-3-7-19(21)24)16(2)25(15)12-17-13-27-22-9-5-6-10-23(22)29-17/h3-11,17H,12-14H2,1-2H3/t17-/m0/s1
InChIKeyYNHAWMSQRYDBSC-KRWDZBQOSA-N
XLogP4.35
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[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-naphthalen-1-yloxyacetate
CID 3976520
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 4242074
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-(4-nitrophenoxy)ethanone
CID 2107885
[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 25411110
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ium-1-ylethanone
CID 9249482
[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-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] 3-methylfuran-2-carboxylate
CID 18271732

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-(2-fluorophenoxy)ethanone?
The IUPAC name of 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2-fluorophenoxy)ethanone (CID 7892104) is 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2-fluorophenoxy)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-(2-fluorophenoxy)ethanone?
The canonical SMILES for 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2-fluorophenoxy)ethanone is Cc1cc(C(=O)COc2ccccc2F)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-(2-fluorophenoxy)ethanone?
The InChIKey is YNHAWMSQRYDBSC-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22FNO4/c1-15-11-18(20(26)14-28-21-8-4-3-7-19(21)24)16(2)25(15)12-17-13-27-22-9-5-6-10-23(22)29-17/h3-11,17H,12-14H2,1-2H3/t17-/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-(2-fluorophenoxy)ethanone?
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2-fluorophenoxy)ethanone has a molecular weight of 395.43 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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-(2-fluorophenoxy)ethanone is sourced from PubChem (CID 7892104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).