1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone

C19H24N2O5 — CID 8564515

IUPAC1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone
SMILESCOC[C@@H](C)n1c(C)cc(C(=O)COc2ccc(C)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C19H24N2O5/c1-12-6-7-19(17(8-12)21(23)24)26-11-18(22)16-9-13(2)20(15(16)4)14(3)10-25-5/h6-9,14H,10-11H2,1-5H3/t14-/m1/s1
InChIKeyOVWQFZHNLJHZLJ-CQSZACIVSA-N
MW360.41 g/mol
LogP3.79
Rot. Bonds8

About 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone

1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone (PubChem CID 8564515) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone
PubChem CID8564515
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone
SMILESCOC[C@@H](C)n1c(C)cc(C(=O)COc2ccc(C)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C19H24N2O5/c1-12-6-7-19(17(8-12)21(23)24)26-11-18(22)16-9-13(2)20(15(16)4)14(3)10-25-5/h6-9,14H,10-11H2,1-5H3/t14-/m1/s1
InChIKeyOVWQFZHNLJHZLJ-CQSZACIVSA-N
XLogP3.79
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-(2-methoxy-5-nitrophenoxy)-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7931762
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 46817318
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(5-methyl-2-nitrophenoxy)ethanone
CID 51184943
3-chloro-4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 51217000
1-(2-bromophenyl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 60657012
N-[2,5-dimethyl-3-[2-(4-methyl-2-nitrophenoxy)acetyl]pyrrol-1-yl]benzamide
CID 60541928
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454862
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8563331
methyl 4-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzoate
CID 7965316
1-(2,5-dimethylthiophen-3-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 28595390
1-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8564530
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 7758400

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone?
The IUPAC name of 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone (CID 8564515) is 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone?
The canonical SMILES for 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone is COC[C@@H](C)n1c(C)cc(C(=O)COc2ccc(C)cc2[N+](=O)[O-])c1C.
What is the InChIKey of 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone?
The InChIKey is OVWQFZHNLJHZLJ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-12-6-7-19(17(8-12)21(23)24)26-11-18(22)16-9-13(2)20(15(16)4)14(3)10-25-5/h6-9,14H,10-11H2,1-5H3/t14-/m1/s1.
What are the key properties of 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone?
1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone has a molecular weight of 360.41 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone is sourced from PubChem (CID 8564515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).