ethyl 3,5-dimethyl-2-(3-nitro-4-propan-2-yloxyphenyl)imidazole-4-carboxylate

C17H21N3O5 — CID 139632517

IUPACethyl 3,5-dimethyl-2-(3-nitro-4-propan-2-yloxyphenyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2ccc(OC(C)C)c([N+](=O)[O-])c2)n1C
InChIInChI=1S/C17H21N3O5/c1-6-24-17(21)15-11(4)18-16(19(15)5)12-7-8-14(25-10(2)3)13(9-12)20(22)23/h7-10H,6H2,1-5H3
InChIKeyNPMHECHSXWWDKU-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.27
Rot. Bonds6

About ethyl 3,5-dimethyl-2-(3-nitro-4-propan-2-yloxyphenyl)imidazole-4-carboxylate

ethyl 3,5-dimethyl-2-(3-nitro-4-propan-2-yloxyphenyl)imidazole-4-carboxylate (PubChem CID 139632517) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-2-(3-nitro-4-propan-2-yloxyphenyl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-2-(3-nitro-4-propan-2-yloxyphenyl)imidazole-4-carboxylate
PubChem CID139632517
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Nameethyl 3,5-dimethyl-2-(3-nitro-4-propan-2-yloxyphenyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2ccc(OC(C)C)c([N+](=O)[O-])c2)n1C
InChIInChI=1S/C17H21N3O5/c1-6-24-17(21)15-11(4)18-16(19(15)5)12-7-8-14(25-10(2)3)13(9-12)20(22)23/h7-10H,6H2,1-5H3
InChIKeyNPMHECHSXWWDKU-UHFFFAOYSA-N
XLogP3.27
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.27
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

ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate
CID 45157067
3-nitro-4-propan-2-yloxybenzoyl chloride
CID 164518818
2-fluoro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone
CID 118247634
(3-nitro-4-propan-2-yloxyphenyl)methanol
CID 28963964
ethyl 4-(4-methoxy-3-nitrophenyl)-6-propan-2-yl-2-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 30470258
ethyl 2-(4-ethyl-2-nitrophenoxy)-2-fluoroacetate
CID 79356770
diethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate
CID 18937855
methane;[4-(3-nitro-4-propan-2-yloxyphenyl)phenyl] 4-ethenoxybenzoate
CID 161299547
ethyl 1,3-dimethyl-7-(4-methyl-3-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 2422325
4-(bromomethyl)-2-nitro-1-propan-2-yloxybenzene
CID 43141644
2-methylpropyl 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylate
CID 19965092
ethyl 2-(4-hydroxy-3-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 135737466

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-2-(3-nitro-4-propan-2-yloxyphenyl)imidazole-4-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-2-(3-nitro-4-propan-2-yloxyphenyl)imidazole-4-carboxylate (CID 139632517) is ethyl 3,5-dimethyl-2-(3-nitro-4-propan-2-yloxyphenyl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-2-(3-nitro-4-propan-2-yloxyphenyl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-2-(3-nitro-4-propan-2-yloxyphenyl)imidazole-4-carboxylate is CCOC(=O)c1c(C)nc(-c2ccc(OC(C)C)c([N+](=O)[O-])c2)n1C.
What is the InChIKey of ethyl 3,5-dimethyl-2-(3-nitro-4-propan-2-yloxyphenyl)imidazole-4-carboxylate?
The InChIKey is NPMHECHSXWWDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-6-24-17(21)15-11(4)18-16(19(15)5)12-7-8-14(25-10(2)3)13(9-12)20(22)23/h7-10H,6H2,1-5H3.
What are the key properties of ethyl 3,5-dimethyl-2-(3-nitro-4-propan-2-yloxyphenyl)imidazole-4-carboxylate?
ethyl 3,5-dimethyl-2-(3-nitro-4-propan-2-yloxyphenyl)imidazole-4-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-2-(3-nitro-4-propan-2-yloxyphenyl)imidazole-4-carboxylate is sourced from PubChem (CID 139632517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).