1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone

C21H21N3O5 — CID 4641095

IUPAC1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
SMILESCOc1ccc(-n2c(C)cc(C(=O)COc3ccc(C)nc3[N+](=O)[O-])c2C)cc1
InChIInChI=1S/C21H21N3O5/c1-13-5-10-20(21(22-13)24(26)27)29-12-19(25)18-11-14(2)23(15(18)3)16-6-8-17(28-4)9-7-16/h5-11H,12H2,1-4H3
InChIKeyUESVFZUIBJDQDX-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.98
Rot. Bonds7

About 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone

1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone (PubChem CID 4641095) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
PubChem CID4641095
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
SMILESCOc1ccc(-n2c(C)cc(C(=O)COc3ccc(C)nc3[N+](=O)[O-])c2C)cc1
InChIInChI=1S/C21H21N3O5/c1-13-5-10-20(21(22-13)24(26)27)29-12-19(25)18-11-14(2)23(15(18)3)16-6-8-17(28-4)9-7-16/h5-11H,12H2,1-4H3
InChIKeyUESVFZUIBJDQDX-UHFFFAOYSA-N
XLogP3.98
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone
CID 2500635
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone
CID 2545955
1-[2,5-Dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 3251156
1-(2,5-Dimethylphenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 3295107
2-[(6-Methyl-2-nitro-3-pyridinyl)oxy]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 3311773
1-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 3421797
1-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 3599481
1-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 4035194
2-[(6-Methyl-2-nitro-3-pyridinyl)oxy]-1-(2,4,5-trimethylphenyl)ethanone
CID 4039175
1-[1-(2-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 4241541
1-(2,5-Dimethyl-1-prop-2-enyl-3-pyrrolyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 4354817
1-[2,5-Dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 4546489

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
The IUPAC name of 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone (CID 4641095) is 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
The canonical SMILES for 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone is COc1ccc(-n2c(C)cc(C(=O)COc3ccc(C)nc3[N+](=O)[O-])c2C)cc1.
What is the InChIKey of 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
The InChIKey is UESVFZUIBJDQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-13-5-10-20(21(22-13)24(26)27)29-12-19(25)18-11-14(2)23(15(18)3)16-6-8-17(28-4)9-7-16/h5-11H,12H2,1-4H3.
What are the key properties of 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone has a molecular weight of 395.42 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone is sourced from PubChem (CID 4641095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).