1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone

C22H23F2N2O2+ — CID 8827993

IUPAC1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone
SMILESCc1ccc[n+](CC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)c1C
InChIInChI=1S/C22H23F2N2O2/c1-14-6-5-11-25(16(14)3)13-21(27)20-12-15(2)26(17(20)4)18-7-9-19(10-8-18)28-22(23)24/h5-12,22H,13H2,1-4H3/q+1
InChIKeyNCXZCYSAOTYXSU-UHFFFAOYSA-N
MW385.43 g/mol
LogP4.48
Rot. Bonds6

About 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone

1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone (PubChem CID 8827993) has the molecular formula C22H23F2N2O2+ and a molecular weight of 385.43 g/mol. Its IUPAC name is 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone
PubChem CID8827993
Molecular FormulaC22H23F2N2O2+
Molecular Weight385.43 g/mol
Exact Mass385.17
IUPAC Name1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone
SMILESCc1ccc[n+](CC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)c1C
InChIInChI=1S/C22H23F2N2O2/c1-14-6-5-11-25(16(14)3)13-21(27)20-12-15(2)26(17(20)4)18-7-9-19(10-8-18)28-22(23)24/h5-12,22H,13H2,1-4H3/q+1
InChIKeyNCXZCYSAOTYXSU-UHFFFAOYSA-N
XLogP4.48
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] benzoate
CID 2454735
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2398695
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-fluorobenzoate
CID 2401469
1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 73058509
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 8717605
trans-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 2490755
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-bromobenzoate
CID 2454700
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 41350883
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(benzenesulfonyl)propanoate
CID 2414423
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2411731
2-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 42967446
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2398661

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone?
The IUPAC name of 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone (CID 8827993) is 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone is Cc1ccc[n+](CC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)c1C.
What is the InChIKey of 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone?
The InChIKey is NCXZCYSAOTYXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N2O2/c1-14-6-5-11-25(16(14)3)13-21(27)20-12-15(2)26(17(20)4)18-7-9-19(10-8-18)28-22(23)24/h5-12,22H,13H2,1-4H3/q+1.
What are the key properties of 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone?
1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone has a molecular weight of 385.43 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone is sourced from PubChem (CID 8827993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).