1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone

C21H19FN2O4 — CID 2566357

IUPAC1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone
SMILESCc1cc(C(=O)COc2cc(F)ccc2[N+](=O)[O-])c(C)n1Cc1ccccc1
InChIInChI=1S/C21H19FN2O4/c1-14-10-18(15(2)23(14)12-16-6-4-3-5-7-16)20(25)13-28-21-11-17(22)8-9-19(21)24(26)27/h3-11H,12-13H2,1-2H3
InChIKeyORAVFKRFYRINCT-UHFFFAOYSA-N
MW382.39 g/mol
LogP4.46
Rot. Bonds7

About 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone

1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone (PubChem CID 2566357) has the molecular formula C21H19FN2O4 and a molecular weight of 382.39 g/mol. Its IUPAC name is 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone
PubChem CID2566357
Molecular FormulaC21H19FN2O4
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC Name1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone
SMILESCc1cc(C(=O)COc2cc(F)ccc2[N+](=O)[O-])c(C)n1Cc1ccccc1
InChIInChI=1S/C21H19FN2O4/c1-14-10-18(15(2)23(14)12-16-6-4-3-5-7-16)20(25)13-28-21-11-17(22)8-9-19(21)24(26)27/h3-11H,12-13H2,1-2H3
InChIKeyORAVFKRFYRINCT-UHFFFAOYSA-N
XLogP4.46
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 54.46
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone?
The IUPAC name of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone (CID 2566357) is 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone?
The canonical SMILES for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone is Cc1cc(C(=O)COc2cc(F)ccc2[N+](=O)[O-])c(C)n1Cc1ccccc1.
What is the InChIKey of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone?
The InChIKey is ORAVFKRFYRINCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4/c1-14-10-18(15(2)23(14)12-16-6-4-3-5-7-16)20(25)13-28-21-11-17(22)8-9-19(21)24(26)27/h3-11H,12-13H2,1-2H3.
What are the key properties of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone?
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone has a molecular weight of 382.39 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone is sourced from PubChem (CID 2566357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).