(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one

C18H20N2O6 — CID 8880777

IUPAC(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one
SMILESCOc1ccc(O[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20N2O6/c1-9-16(11(3)21)10(2)19-17(9)18(22)12(4)26-15-7-6-13(25-5)8-14(15)20(23)24/h6-8,12,19H,1-5H3/t12-/m1/s1
InChIKeyGTMUJNQJLLSFNP-GFCCVEGCSA-N
MW360.37 g/mol
LogP3.40
Rot. Bonds7

About (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one

(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one (PubChem CID 8880777) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one
PubChem CID8880777
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one
SMILESCOc1ccc(O[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20N2O6/c1-9-16(11(3)21)10(2)19-17(9)18(22)12(4)26-15-7-6-13(25-5)8-14(15)20(23)24/h6-8,12,19H,1-5H3/t12-/m1/s1
InChIKeyGTMUJNQJLLSFNP-GFCCVEGCSA-N
XLogP3.40
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
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

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methoxy-2-nitrophenoxy)ethanone
CID 7473290
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one
CID 8941965
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one
CID 45353757
N-[4-[2-(4-methoxy-2-nitrophenoxy)propanoyl]phenyl]acetamide
CID 154763377
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one
CID 17392328
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3,5-dichlorophenoxy)propan-1-one
CID 8938836
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 8648383
(2R)-N-(4-methoxy-2-nitrophenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941065
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-2-(4-fluorophenoxy)propanoate
CID 8939650
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8974686
(2S)-2-(4-methoxy-2-nitrophenoxy)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 41176243
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 17395004

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one?
The IUPAC name of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one (CID 8880777) is (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one.
What is the SMILES notation for (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one?
The canonical SMILES for (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one is COc1ccc(O[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)c([N+](=O)[O-])c1.
What is the InChIKey of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one?
The InChIKey is GTMUJNQJLLSFNP-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-9-16(11(3)21)10(2)19-17(9)18(22)12(4)26-15-7-6-13(25-5)8-14(15)20(23)24/h6-8,12,19H,1-5H3/t12-/m1/s1.
What are the key properties of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one?
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one has a molecular weight of 360.37 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one is sourced from PubChem (CID 8880777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).