methyl 4-[2,5-dimethyl-3-[2-(4-nitrophenoxy)acetyl]pyrrol-1-yl]butanoate

C19H22N2O6 — CID 7817035

IUPACmethyl 4-[2,5-dimethyl-3-[2-(4-nitrophenoxy)acetyl]pyrrol-1-yl]butanoate
SMILESCOC(=O)CCCn1c(C)cc(C(=O)COc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C19H22N2O6/c1-13-11-17(14(2)20(13)10-4-5-19(23)26-3)18(22)12-27-16-8-6-15(7-9-16)21(24)25/h6-9,11H,4-5,10,12H2,1-3H3
InChIKeyWGPLONZLHMXMMS-UHFFFAOYSA-N
MW374.39 g/mol
LogP3.23
Rot. Bonds9

About methyl 4-[2,5-dimethyl-3-[2-(4-nitrophenoxy)acetyl]pyrrol-1-yl]butanoate

methyl 4-[2,5-dimethyl-3-[2-(4-nitrophenoxy)acetyl]pyrrol-1-yl]butanoate (PubChem CID 7817035) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is methyl 4-[2,5-dimethyl-3-[2-(4-nitrophenoxy)acetyl]pyrrol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2,5-dimethyl-3-[2-(4-nitrophenoxy)acetyl]pyrrol-1-yl]butanoate
PubChem CID7817035
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Namemethyl 4-[2,5-dimethyl-3-[2-(4-nitrophenoxy)acetyl]pyrrol-1-yl]butanoate
SMILESCOC(=O)CCCn1c(C)cc(C(=O)COc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C19H22N2O6/c1-13-11-17(14(2)20(13)10-4-5-19(23)26-3)18(22)12-27-16-8-6-15(7-9-16)21(24)25/h6-9,11H,4-5,10,12H2,1-3H3
InChIKeyWGPLONZLHMXMMS-UHFFFAOYSA-N
XLogP3.23
TPSA100.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone
CID 2632181
methyl 3-[3-[2-(4-cyanophenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7818819
methyl 3-[3-[2-(4-carbamoylphenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7931649
methyl 4-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]butanoate
CID 8569543
2-(2-methoxy-5-nitrophenoxy)-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7931858
methyl 3-[3-[2-(2-cyanophenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7560515
4-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 7503388
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone
CID 2107885
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 7931726
[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 7759875
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone
CID 7864937

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-dimethyl-3-[2-(4-nitrophenoxy)acetyl]pyrrol-1-yl]butanoate?
The IUPAC name of methyl 4-[2,5-dimethyl-3-[2-(4-nitrophenoxy)acetyl]pyrrol-1-yl]butanoate (CID 7817035) is methyl 4-[2,5-dimethyl-3-[2-(4-nitrophenoxy)acetyl]pyrrol-1-yl]butanoate.
What is the SMILES notation for methyl 4-[2,5-dimethyl-3-[2-(4-nitrophenoxy)acetyl]pyrrol-1-yl]butanoate?
The canonical SMILES for methyl 4-[2,5-dimethyl-3-[2-(4-nitrophenoxy)acetyl]pyrrol-1-yl]butanoate is COC(=O)CCCn1c(C)cc(C(=O)COc2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of methyl 4-[2,5-dimethyl-3-[2-(4-nitrophenoxy)acetyl]pyrrol-1-yl]butanoate?
The InChIKey is WGPLONZLHMXMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-13-11-17(14(2)20(13)10-4-5-19(23)26-3)18(22)12-27-16-8-6-15(7-9-16)21(24)25/h6-9,11H,4-5,10,12H2,1-3H3.
What are the key properties of methyl 4-[2,5-dimethyl-3-[2-(4-nitrophenoxy)acetyl]pyrrol-1-yl]butanoate?
methyl 4-[2,5-dimethyl-3-[2-(4-nitrophenoxy)acetyl]pyrrol-1-yl]butanoate has a molecular weight of 374.39 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-dimethyl-3-[2-(4-nitrophenoxy)acetyl]pyrrol-1-yl]butanoate is sourced from PubChem (CID 7817035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).