butyl 2-[4-[[2-ethoxy-4-ethyl-5-(nitrosomethyl)imidazol-1-yl]methyl]phenyl]benzoate

C26H31N3O4 — CID 91301071

IUPACbutyl 2-[4-[[2-ethoxy-4-ethyl-5-(nitrosomethyl)imidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCOC(=O)c1ccccc1-c1ccc(Cn2c(OCC)nc(CC)c2CN=O)cc1
InChIInChI=1S/C26H31N3O4/c1-4-7-16-33-25(30)22-11-9-8-10-21(22)20-14-12-19(13-15-20)18-29-24(17-27-31)23(5-2)28-26(29)32-6-3/h8-15H,4-7,16-18H2,1-3H3
InChIKeyWZAYXMCRVXDCJD-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.78
Rot. Bonds12

About butyl 2-[4-[[2-ethoxy-4-ethyl-5-(nitrosomethyl)imidazol-1-yl]methyl]phenyl]benzoate

butyl 2-[4-[[2-ethoxy-4-ethyl-5-(nitrosomethyl)imidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 91301071) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is butyl 2-[4-[[2-ethoxy-4-ethyl-5-(nitrosomethyl)imidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Namebutyl 2-[4-[[2-ethoxy-4-ethyl-5-(nitrosomethyl)imidazol-1-yl]methyl]phenyl]benzoate
PubChem CID91301071
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Namebutyl 2-[4-[[2-ethoxy-4-ethyl-5-(nitrosomethyl)imidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCOC(=O)c1ccccc1-c1ccc(Cn2c(OCC)nc(CC)c2CN=O)cc1
InChIInChI=1S/C26H31N3O4/c1-4-7-16-33-25(30)22-11-9-8-10-21(22)20-14-12-19(13-15-20)18-29-24(17-27-31)23(5-2)28-26(29)32-6-3/h8-15H,4-7,16-18H2,1-3H3
InChIKeyWZAYXMCRVXDCJD-UHFFFAOYSA-N
XLogP5.78
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[4-[[5-(aminomethyl)-2-ethoxy-4-ethylimidazol-1-yl]methyl]phenyl]benzoate
CID 59830925
butyl 2-[4-[[4-ethenyl-2-ethoxy-5-(nitrosomethyl)imidazol-1-yl]methyl]-3-fluorophenyl]benzoate
CID 91062203
butyl 2-[4-(bromomethyl)phenyl]benzoate
CID 68720181
methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654679
2-[4-[[2-ethoxy-4-ethyl-5-[[(5-methyl-2-oxo-3-sulfanylhexyl)amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 87218888
nonyl 2-(4-methylphenyl)benzoate
CID 90306403
N-[2-[4-[[5-(aminomethyl)-4-ethyl-2-propoxyimidazol-1-yl]methyl]phenyl]phenyl]sulfonylacetamide
CID 68720224
propanoyloxymethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962911
butyl 2-[4-[[6-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67713827
2-[4-[(2-ethoxybenzimidazol-1-yl)methyl]phenyl]-N'-hydroxybenzenecarboximidamide
CID 141354454
2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 135742044
butyl 2-(2-butoxycarbonylphenyl)-3-phenylbenzoate
CID 69286308

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-[[2-ethoxy-4-ethyl-5-(nitrosomethyl)imidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of butyl 2-[4-[[2-ethoxy-4-ethyl-5-(nitrosomethyl)imidazol-1-yl]methyl]phenyl]benzoate (CID 91301071) is butyl 2-[4-[[2-ethoxy-4-ethyl-5-(nitrosomethyl)imidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for butyl 2-[4-[[2-ethoxy-4-ethyl-5-(nitrosomethyl)imidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for butyl 2-[4-[[2-ethoxy-4-ethyl-5-(nitrosomethyl)imidazol-1-yl]methyl]phenyl]benzoate is CCCCOC(=O)c1ccccc1-c1ccc(Cn2c(OCC)nc(CC)c2CN=O)cc1.
What is the InChIKey of butyl 2-[4-[[2-ethoxy-4-ethyl-5-(nitrosomethyl)imidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is WZAYXMCRVXDCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-4-7-16-33-25(30)22-11-9-8-10-21(22)20-14-12-19(13-15-20)18-29-24(17-27-31)23(5-2)28-26(29)32-6-3/h8-15H,4-7,16-18H2,1-3H3.
What are the key properties of butyl 2-[4-[[2-ethoxy-4-ethyl-5-(nitrosomethyl)imidazol-1-yl]methyl]phenyl]benzoate?
butyl 2-[4-[[2-ethoxy-4-ethyl-5-(nitrosomethyl)imidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 449.55 g/mol, XLogP of 5.78, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-[[2-ethoxy-4-ethyl-5-(nitrosomethyl)imidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 91301071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).