[2-butyl-5-fluoro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl butanoate

C26H29FN6O2 — CID 145006094

IUPAC[2-butyl-5-fluoro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl butanoate
SMILESCCCCc1nc(F)c(COC(=O)CCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H29FN6O2/c1-3-5-11-23-28-25(27)22(17-35-24(34)8-4-2)33(23)16-18-12-14-19(15-13-18)20-9-6-7-10-21(20)26-29-31-32-30-26/h6-7,9-10,12-15H,3-5,8,11,16-17H2,1-2H3,(H,29,30,31,32)
InChIKeyFWOJNSBVPIETMU-UHFFFAOYSA-N
MW476.56 g/mol
LogP5.10
Rot. Bonds11

About [2-butyl-5-fluoro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl butanoate

[2-butyl-5-fluoro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl butanoate (PubChem CID 145006094) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 g/mol. Its IUPAC name is [2-butyl-5-fluoro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl butanoate.

Molecular Properties

Compound Name[2-butyl-5-fluoro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl butanoate
PubChem CID145006094
Molecular FormulaC26H29FN6O2
Molecular Weight476.56 g/mol
Exact Mass476.23
IUPAC Name[2-butyl-5-fluoro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl butanoate
SMILESCCCCc1nc(F)c(COC(=O)CCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H29FN6O2/c1-3-5-11-23-28-25(27)22(17-35-24(34)8-4-2)33(23)16-18-12-14-19(15-13-18)20-9-6-7-10-21(20)26-29-31-32-30-26/h6-7,9-10,12-15H,3-5,8,11,16-17H2,1-2H3,(H,29,30,31,32)
InChIKeyFWOJNSBVPIETMU-UHFFFAOYSA-N
XLogP5.10
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-butyl-5-fluoro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl butanoate with MolForge

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Related Compounds

[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 3-(dihydroxyamino)oxypropanoate
CID 89302009
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-2-amino-3-sulfanylpropanoate
CID 87443321
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-5-amino-2-(methylamino)-5-oxopentanoate
CID 46851586
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-5-amino-2-(dimethylamino)-5-oxopentanoate
CID 46851739
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
5-[2-[4-[[2-butyl-4-chloro-5-[(4-fluorophenyl)methoxymethyl]imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 25012763
1-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 5-O-methyl (2R)-2-(dimethylamino)pentanedioate
CID 46851897
5-[2-[4-[(2,5-dibutyl-4-chloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;ethane
CID 145006110
potassium;2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;hydride
CID 173358745
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 1-(dihydroxyamino)oxyethyl carbonate
CID 89302464
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-4-amino-2-(dimethylamino)-4-oxobutanoate
CID 46851584

Frequently Asked Questions

What is the IUPAC name of [2-butyl-5-fluoro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl butanoate?
The IUPAC name of [2-butyl-5-fluoro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl butanoate (CID 145006094) is [2-butyl-5-fluoro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl butanoate.
What is the SMILES notation for [2-butyl-5-fluoro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl butanoate?
The canonical SMILES for [2-butyl-5-fluoro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl butanoate is CCCCc1nc(F)c(COC(=O)CCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of [2-butyl-5-fluoro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl butanoate?
The InChIKey is FWOJNSBVPIETMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2/c1-3-5-11-23-28-25(27)22(17-35-24(34)8-4-2)33(23)16-18-12-14-19(15-13-18)20-9-6-7-10-21(20)26-29-31-32-30-26/h6-7,9-10,12-15H,3-5,8,11,16-17H2,1-2H3,(H,29,30,31,32).
What are the key properties of [2-butyl-5-fluoro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl butanoate?
[2-butyl-5-fluoro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl butanoate has a molecular weight of 476.56 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butyl-5-fluoro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl butanoate is sourced from PubChem (CID 145006094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).