butyl 2-[4-[[4-ethenyl-2-ethoxy-5-(nitrosomethyl)imidazol-1-yl]methyl]-3-fluorophenyl]benzoate

C26H28FN3O4 — CID 91062203

IUPACbutyl 2-[4-[[4-ethenyl-2-ethoxy-5-(nitrosomethyl)imidazol-1-yl]methyl]-3-fluorophenyl]benzoate
SMILESC=Cc1nc(OCC)n(Cc2ccc(-c3ccccc3C(=O)OCCCC)cc2F)c1CN=O
InChIInChI=1S/C26H28FN3O4/c1-4-7-14-34-25(31)21-11-9-8-10-20(21)18-12-13-19(22(27)15-18)17-30-24(16-28-32)23(5-2)29-26(30)33-6-3/h5,8-13,15H,2,4,6-7,14,16-17H2,1,3H3
InChIKeyCGJMWPOYTHPQDX-UHFFFAOYSA-N
MW465.53 g/mol
LogP6.00
Rot. Bonds12

About butyl 2-[4-[[4-ethenyl-2-ethoxy-5-(nitrosomethyl)imidazol-1-yl]methyl]-3-fluorophenyl]benzoate

butyl 2-[4-[[4-ethenyl-2-ethoxy-5-(nitrosomethyl)imidazol-1-yl]methyl]-3-fluorophenyl]benzoate (PubChem CID 91062203) has the molecular formula C26H28FN3O4 and a molecular weight of 465.53 g/mol. Its IUPAC name is butyl 2-[4-[[4-ethenyl-2-ethoxy-5-(nitrosomethyl)imidazol-1-yl]methyl]-3-fluorophenyl]benzoate.

Molecular Properties

Compound Namebutyl 2-[4-[[4-ethenyl-2-ethoxy-5-(nitrosomethyl)imidazol-1-yl]methyl]-3-fluorophenyl]benzoate
PubChem CID91062203
Molecular FormulaC26H28FN3O4
Molecular Weight465.53 g/mol
Exact Mass465.21
IUPAC Namebutyl 2-[4-[[4-ethenyl-2-ethoxy-5-(nitrosomethyl)imidazol-1-yl]methyl]-3-fluorophenyl]benzoate
SMILESC=Cc1nc(OCC)n(Cc2ccc(-c3ccccc3C(=O)OCCCC)cc2F)c1CN=O
InChIInChI=1S/C26H28FN3O4/c1-4-7-14-34-25(31)21-11-9-8-10-20(21)18-12-13-19(22(27)15-18)17-30-24(16-28-32)23(5-2)29-26(30)33-6-3/h5,8-13,15H,2,4,6-7,14,16-17H2,1,3H3
InChIKeyCGJMWPOYTHPQDX-UHFFFAOYSA-N
XLogP6.00
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 56.00
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

butyl 2-[4-[[2-ethoxy-4-ethyl-5-(nitrosomethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 91301071
tert-butyl 2-[4-[[5-(aminomethyl)-4-chloro-2-ethoxyimidazol-1-yl]methyl]-3-fluorophenyl]benzoate
CID 59830924
2-ethoxy-5-ethyl-3-[[2-fluoro-4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]imidazole-4-carboxamide
CID 68719632
2-[4-[[5-[[(3-cyclobutyl-2-sulfanylpropanoyl)amino]methyl]-2-ethoxy-4-ethylimidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
CID 87219179
2-[4-[[2-ethoxy-4-methyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
CID 87218622
butyl 2-[4-(bromomethyl)phenyl]benzoate
CID 68720181
nonyl 2-(4-methylphenyl)benzoate
CID 90306403
dibutyl benzene-1,2-dicarboxylate
CID 69108201
2-[4-[[2-ethoxy-5-[(4-fluorophenyl)-(1-sulfanylpropan-2-yl)carbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
CID 87218477
butyl 2-ethoxy-3-ethylbenzoate
CID 141402321
3-cyclopentyl-N-[[2-ethoxy-5-ethyl-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-2-sulfanylpropanamide
CID 118014505
butyl 2-[3-[3-[5-(2-butoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate
CID 118529595

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-[[4-ethenyl-2-ethoxy-5-(nitrosomethyl)imidazol-1-yl]methyl]-3-fluorophenyl]benzoate?
The IUPAC name of butyl 2-[4-[[4-ethenyl-2-ethoxy-5-(nitrosomethyl)imidazol-1-yl]methyl]-3-fluorophenyl]benzoate (CID 91062203) is butyl 2-[4-[[4-ethenyl-2-ethoxy-5-(nitrosomethyl)imidazol-1-yl]methyl]-3-fluorophenyl]benzoate.
What is the SMILES notation for butyl 2-[4-[[4-ethenyl-2-ethoxy-5-(nitrosomethyl)imidazol-1-yl]methyl]-3-fluorophenyl]benzoate?
The canonical SMILES for butyl 2-[4-[[4-ethenyl-2-ethoxy-5-(nitrosomethyl)imidazol-1-yl]methyl]-3-fluorophenyl]benzoate is C=Cc1nc(OCC)n(Cc2ccc(-c3ccccc3C(=O)OCCCC)cc2F)c1CN=O.
What is the InChIKey of butyl 2-[4-[[4-ethenyl-2-ethoxy-5-(nitrosomethyl)imidazol-1-yl]methyl]-3-fluorophenyl]benzoate?
The InChIKey is CGJMWPOYTHPQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4/c1-4-7-14-34-25(31)21-11-9-8-10-20(21)18-12-13-19(22(27)15-18)17-30-24(16-28-32)23(5-2)29-26(30)33-6-3/h5,8-13,15H,2,4,6-7,14,16-17H2,1,3H3.
What are the key properties of butyl 2-[4-[[4-ethenyl-2-ethoxy-5-(nitrosomethyl)imidazol-1-yl]methyl]-3-fluorophenyl]benzoate?
butyl 2-[4-[[4-ethenyl-2-ethoxy-5-(nitrosomethyl)imidazol-1-yl]methyl]-3-fluorophenyl]benzoate has a molecular weight of 465.53 g/mol, XLogP of 6.00, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-[[4-ethenyl-2-ethoxy-5-(nitrosomethyl)imidazol-1-yl]methyl]-3-fluorophenyl]benzoate is sourced from PubChem (CID 91062203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).