2-butyl-5-(4-fluorophenyl)-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde

C29H25FN4O3 — CID 136642854

IUPAC2-butyl-5-(4-fluorophenyl)-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde
SMILESCCCCc1nc(-c2ccc(F)cc2)c(C=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C29H25FN4O3/c1-2-3-8-26-31-27(21-13-15-22(30)16-14-21)25(18-35)34(26)17-19-9-11-20(12-10-19)23-6-4-5-7-24(23)28-32-29(36)37-33-28/h4-7,9-16,18H,2-3,8,17H2,1H3,(H,32,33,36)
InChIKeyNERHQUDUSRMEIU-UHFFFAOYSA-N
MW496.54 g/mol
LogP5.90
Rot. Bonds9

About 2-butyl-5-(4-fluorophenyl)-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde

2-butyl-5-(4-fluorophenyl)-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde (PubChem CID 136642854) has the molecular formula C29H25FN4O3 and a molecular weight of 496.54 g/mol. Its IUPAC name is 2-butyl-5-(4-fluorophenyl)-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde.

Molecular Properties

Compound Name2-butyl-5-(4-fluorophenyl)-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde
PubChem CID136642854
Molecular FormulaC29H25FN4O3
Molecular Weight496.54 g/mol
Exact Mass496.19
IUPAC Name2-butyl-5-(4-fluorophenyl)-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde
SMILESCCCCc1nc(-c2ccc(F)cc2)c(C=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C29H25FN4O3/c1-2-3-8-26-31-27(21-13-15-22(30)16-14-21)25(18-35)34(26)17-19-9-11-20(12-10-19)23-6-4-5-7-24(23)28-32-29(36)37-33-28/h4-7,9-16,18H,2-3,8,17H2,1H3,(H,32,33,36)
InChIKeyNERHQUDUSRMEIU-UHFFFAOYSA-N
XLogP5.90
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-5-chloro-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 135723840
3-[2-[4-[[2-butyl-5-[[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 153392721
3-[2-[4-[[2-butyl-5-[[3-[1-(4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 153392711
3-[2-[4-[[2-butyl-4-methyl-6-oxo-5-(piperidine-1-carbonyl)pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 142534171
3-[2-[4-[[2-butyl-5-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 153392663
3-[2-[4-[[2-butyl-5-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 153392688
3-[2-[4-[[2-butyl-5-[[5-(1-hydroxyethyl)-1,2-oxazol-3-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 153392634
3-[2-[4-[[2-butyl-5-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 142534164
cyclohexyl 2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetate
CID 142534021
2-[2-butyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-propan-2-ylpyrimidin-5-yl]-N,N-dimethylacetamide
CID 142534150
3-[2-[4-[[5-[4-(aminomethoxy)phenyl]-2-butyl-4-cyclopropyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 143677240
methyl 2-[2-butyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-propan-2-ylpyrimidin-5-yl]acetate
CID 153392762

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-(4-fluorophenyl)-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde?
The IUPAC name of 2-butyl-5-(4-fluorophenyl)-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde (CID 136642854) is 2-butyl-5-(4-fluorophenyl)-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde.
What is the SMILES notation for 2-butyl-5-(4-fluorophenyl)-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde?
The canonical SMILES for 2-butyl-5-(4-fluorophenyl)-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde is CCCCc1nc(-c2ccc(F)cc2)c(C=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.
What is the InChIKey of 2-butyl-5-(4-fluorophenyl)-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde?
The InChIKey is NERHQUDUSRMEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O3/c1-2-3-8-26-31-27(21-13-15-22(30)16-14-21)25(18-35)34(26)17-19-9-11-20(12-10-19)23-6-4-5-7-24(23)28-32-29(36)37-33-28/h4-7,9-16,18H,2-3,8,17H2,1H3,(H,32,33,36).
What are the key properties of 2-butyl-5-(4-fluorophenyl)-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde?
2-butyl-5-(4-fluorophenyl)-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde has a molecular weight of 496.54 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-(4-fluorophenyl)-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde is sourced from PubChem (CID 136642854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).