1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone

C22H21FN2O4 — CID 7916464

IUPAC1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone
SMILESCc1cc(C(=O)COc2cc(F)ccc2[N+](=O)[O-])c(C)n1CCc1ccccc1
InChIInChI=1S/C22H21FN2O4/c1-15-12-19(16(2)24(15)11-10-17-6-4-3-5-7-17)21(26)14-29-22-13-18(23)8-9-20(22)25(27)28/h3-9,12-13H,10-11,14H2,1-2H3
InChIKeySPBSYXYJXOTXAL-UHFFFAOYSA-N
MW396.42 g/mol
LogP4.66
Rot. Bonds8

About 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone

1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone (PubChem CID 7916464) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone
PubChem CID7916464
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Name1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone
SMILESCc1cc(C(=O)COc2cc(F)ccc2[N+](=O)[O-])c(C)n1CCc1ccccc1
InChIInChI=1S/C22H21FN2O4/c1-15-12-19(16(2)24(15)11-10-17-6-4-3-5-7-17)21(26)14-29-22-13-18(23)8-9-20(22)25(27)28/h3-9,12-13H,10-11,14H2,1-2H3
InChIKeySPBSYXYJXOTXAL-UHFFFAOYSA-N
XLogP4.66
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone
CID 7503789
2-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethoxy]benzamide
CID 4791820
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone
CID 2564498
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(5-methyl-2-nitrophenoxy)ethanone
CID 51184943
1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(2-nitrophenoxy)ethanone
CID 7858940
2-(5-fluoro-2-nitrophenoxy)-1-(2-methoxyphenyl)ethanone
CID 8873297
methyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]-3-nitrobenzoate
CID 30123040
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone
CID 31118152
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891305
2-[2-(hydroxymethyl)phenoxy]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 78880777
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 7599844
2-O-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504967

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone (CID 7916464) is 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone is Cc1cc(C(=O)COc2cc(F)ccc2[N+](=O)[O-])c(C)n1CCc1ccccc1.
What is the InChIKey of 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone?
The InChIKey is SPBSYXYJXOTXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-15-12-19(16(2)24(15)11-10-17-6-4-3-5-7-17)21(26)14-29-22-13-18(23)8-9-20(22)25(27)28/h3-9,12-13H,10-11,14H2,1-2H3.
What are the key properties of 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone?
1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone has a molecular weight of 396.42 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone is sourced from PubChem (CID 7916464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).