ethyl 2-[4-[2-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-2-nitrophenoxy]acetate

C23H26N4O5 — CID 142081709

IUPACethyl 2-[4-[2-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-2-nitrophenoxy]acetate
SMILESCCCCc1nc(-c2ccc(OCC(=O)OCC)c([N+](=O)[O-])c2)c(-c2cccc(C)n2)[nH]1
InChIInChI=1S/C23H26N4O5/c1-4-6-10-20-25-22(23(26-20)17-9-7-8-15(3)24-17)16-11-12-19(18(13-16)27(29)30)32-14-21(28)31-5-2/h7-9,11-13H,4-6,10,14H2,1-3H3,(H,25,26)
InChIKeyOGAHNYXRKHKCBF-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.64
Rot. Bonds10

About ethyl 2-[4-[2-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-2-nitrophenoxy]acetate

ethyl 2-[4-[2-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-2-nitrophenoxy]acetate (PubChem CID 142081709) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is ethyl 2-[4-[2-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-2-nitrophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-2-nitrophenoxy]acetate
PubChem CID142081709
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Nameethyl 2-[4-[2-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-2-nitrophenoxy]acetate
SMILESCCCCc1nc(-c2ccc(OCC(=O)OCC)c([N+](=O)[O-])c2)c(-c2cccc(C)n2)[nH]1
InChIInChI=1S/C23H26N4O5/c1-4-6-10-20-25-22(23(26-20)17-9-7-8-15(3)24-17)16-11-12-19(18(13-16)27(29)30)32-14-21(28)31-5-2/h7-9,11-13H,4-6,10,14H2,1-3H3,(H,25,26)
InChIKeyOGAHNYXRKHKCBF-UHFFFAOYSA-N
XLogP4.64
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.64
H-Bond Donors ≤ 51
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

butyl 2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetate
CID 60626235
ethyl 2-(2-chloro-3-nitrophenoxy)acetate
CID 91997015
ethyl 5-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]-2H-triazole-4-carboxylate
CID 169401546
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067
ethyl 2-[2-butyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenoxy]acetate
CID 69312031
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-5-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 23523591
ethyl 2-[5-(3-aminophenoxy)-2-nitrophenoxy]acetate
CID 23393974
ethyl 2-(2-fluoro-4-nitrophenoxy)acetate
CID 43259205
ethyl 2-[5-(bromomethyl)-2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 23523593
ethyl 2-[4-(3-chloro-1,2-diethyl-5-oxopyrazolidin-4-yl)-2-nitrophenoxy]acetate
CID 144704695
ethyl 4-(4-methyl-3-nitrophenyl)-6-propyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 30470223
ethyl 2-[3-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19662598

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-2-nitrophenoxy]acetate?
The IUPAC name of ethyl 2-[4-[2-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-2-nitrophenoxy]acetate (CID 142081709) is ethyl 2-[4-[2-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-2-nitrophenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[2-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-2-nitrophenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[2-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-2-nitrophenoxy]acetate is CCCCc1nc(-c2ccc(OCC(=O)OCC)c([N+](=O)[O-])c2)c(-c2cccc(C)n2)[nH]1.
What is the InChIKey of ethyl 2-[4-[2-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-2-nitrophenoxy]acetate?
The InChIKey is OGAHNYXRKHKCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-4-6-10-20-25-22(23(26-20)17-9-7-8-15(3)24-17)16-11-12-19(18(13-16)27(29)30)32-14-21(28)31-5-2/h7-9,11-13H,4-6,10,14H2,1-3H3,(H,25,26).
What are the key properties of ethyl 2-[4-[2-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-2-nitrophenoxy]acetate?
ethyl 2-[4-[2-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-2-nitrophenoxy]acetate has a molecular weight of 438.48 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-2-nitrophenoxy]acetate is sourced from PubChem (CID 142081709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).