(3-benzoylphenyl)methyl 5-ethyl-3-[[2-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate

C37H33FN6O3 — CID 19430478

IUPAC(3-benzoylphenyl)methyl 5-ethyl-3-[[2-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate
SMILESCCCc1nc(CC)c(C(=O)OCc2cccc(C(=O)c3ccccc3)c2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1F
InChIInChI=1S/C37H33FN6O3/c1-3-11-33-39-32(4-2)34(37(46)47-23-24-12-10-15-27(20-24)35(45)25-13-6-5-7-14-25)44(33)22-28-19-18-26(21-31(28)38)29-16-8-9-17-30(29)36-40-42-43-41-36/h5-10,12-21H,3-4,11,22-23H2,1-2H3,(H,40,41,42,43)
InChIKeyJKJLXLMUUHVPLL-UHFFFAOYSA-N
MW628.71 g/mol
LogP7.02
Rot. Bonds12

About (3-benzoylphenyl)methyl 5-ethyl-3-[[2-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate

(3-benzoylphenyl)methyl 5-ethyl-3-[[2-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate (PubChem CID 19430478) has the molecular formula C37H33FN6O3 and a molecular weight of 628.71 g/mol. Its IUPAC name is (3-benzoylphenyl)methyl 5-ethyl-3-[[2-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate.

Molecular Properties

Compound Name(3-benzoylphenyl)methyl 5-ethyl-3-[[2-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate
PubChem CID19430478
Molecular FormulaC37H33FN6O3
Molecular Weight628.71 g/mol
Exact Mass628.26
IUPAC Name(3-benzoylphenyl)methyl 5-ethyl-3-[[2-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate
SMILESCCCc1nc(CC)c(C(=O)OCc2cccc(C(=O)c3ccccc3)c2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1F
InChIInChI=1S/C37H33FN6O3/c1-3-11-33-39-32(4-2)34(37(46)47-23-24-12-10-15-27(20-24)35(45)25-13-6-5-7-14-25)44(33)22-28-19-18-26(21-31(28)38)29-16-8-9-17-30(29)36-40-42-43-41-36/h5-10,12-21H,3-4,11,22-23H2,1-2H3,(H,40,41,42,43)
InChIKeyJKJLXLMUUHVPLL-UHFFFAOYSA-N
XLogP7.02
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.71
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2,2-dimethylpropanoyloxymethyl 5-ethyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 19026348
potassium [2-[4-[[5-[(2-benzoylphenyl)methoxycarbonyl]-4-ethyl-2-propylimidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-(3-methylbutoxycarbonyl)azanide
CID 15819053
ethyl 5-(1-hydroxyethyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 10790138
[2-(nitrooxymethyl)phenyl]methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 11227297
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-(hydroxymethyl)-2-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 70223808
ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[2,3,5,6-tetradeuterio-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 71481052
(2-benzoylphenyl)methyl 5-ethyl-3-[[4-[2-(2-phenylethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate
CID 19430458
(3-hydroxy-2-oxobutyl) 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 91168106
potassium;2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;hydride
CID 173358745
[5-ethyl-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl] hydrogen carbonate
CID 67792784
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carboxylic acid
CID 18332884

Frequently Asked Questions

What is the IUPAC name of (3-benzoylphenyl)methyl 5-ethyl-3-[[2-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate?
The IUPAC name of (3-benzoylphenyl)methyl 5-ethyl-3-[[2-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate (CID 19430478) is (3-benzoylphenyl)methyl 5-ethyl-3-[[2-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate.
What is the SMILES notation for (3-benzoylphenyl)methyl 5-ethyl-3-[[2-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate?
The canonical SMILES for (3-benzoylphenyl)methyl 5-ethyl-3-[[2-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate is CCCc1nc(CC)c(C(=O)OCc2cccc(C(=O)c3ccccc3)c2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1F.
What is the InChIKey of (3-benzoylphenyl)methyl 5-ethyl-3-[[2-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate?
The InChIKey is JKJLXLMUUHVPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33FN6O3/c1-3-11-33-39-32(4-2)34(37(46)47-23-24-12-10-15-27(20-24)35(45)25-13-6-5-7-14-25)44(33)22-28-19-18-26(21-31(28)38)29-16-8-9-17-30(29)36-40-42-43-41-36/h5-10,12-21H,3-4,11,22-23H2,1-2H3,(H,40,41,42,43).
What are the key properties of (3-benzoylphenyl)methyl 5-ethyl-3-[[2-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate?
(3-benzoylphenyl)methyl 5-ethyl-3-[[2-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate has a molecular weight of 628.71 g/mol, XLogP of 7.02, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoylphenyl)methyl 5-ethyl-3-[[2-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate is sourced from PubChem (CID 19430478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).