2-[4-[(5-butan-2-yl-3-tert-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid

C25H30N2O3 — CID 19740110

IUPAC2-[4-[(5-butan-2-yl-3-tert-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCC(C)c1cn(C(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H30N2O3/c1-6-17(2)22-16-27(25(3,4)5)24(30)26(22)15-18-11-13-19(14-12-18)20-9-7-8-10-21(20)23(28)29/h7-14,16-17H,6,15H2,1-5H3,(H,28,29)
InChIKeyWDNSSVODMUXKIW-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.33
Rot. Bonds6

About 2-[4-[(5-butan-2-yl-3-tert-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(5-butan-2-yl-3-tert-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 19740110) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[4-[(5-butan-2-yl-3-tert-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(5-butan-2-yl-3-tert-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID19740110
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name2-[4-[(5-butan-2-yl-3-tert-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCC(C)c1cn(C(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H30N2O3/c1-6-17(2)22-16-27(25(3,4)5)24(30)26(22)15-18-11-13-19(14-12-18)20-9-7-8-10-21(20)23(28)29/h7-14,16-17H,6,15H2,1-5H3,(H,28,29)
InChIKeyWDNSSVODMUXKIW-UHFFFAOYSA-N
XLogP5.33
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(5-butan-2-yl-2-oxo-3-phenylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741568
2-[4-[(3-benzoyl-5-butan-2-yl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740799
4-butan-2-yl-1-tert-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740549
2-[4-[(3-butan-2-yl-5-tert-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740989
2-[4-[(3-butan-2-yl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 90751502
2-[4-[[3-butan-2-yl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 90974827
2-[4-[[3-tert-butyl-4-(dimethoxymethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741344
5-[(5-butan-2-yl-2-oxo-3-propan-2-ylimidazol-1-yl)methyl]-2-phenylbenzoic acid
CID 67910346
2-[4-[(3-butan-2-yl-5-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740399
2-[4-[[3-tert-butyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741624
2-[4-[[3-butan-2-yl-5-[(E)-but-1-enyl]-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740368
2-[4-[(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 59969188

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-butan-2-yl-3-tert-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(5-butan-2-yl-3-tert-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid (CID 19740110) is 2-[4-[(5-butan-2-yl-3-tert-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(5-butan-2-yl-3-tert-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(5-butan-2-yl-3-tert-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid is CCC(C)c1cn(C(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(5-butan-2-yl-3-tert-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is WDNSSVODMUXKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-6-17(2)22-16-27(25(3,4)5)24(30)26(22)15-18-11-13-19(14-12-18)20-9-7-8-10-21(20)23(28)29/h7-14,16-17H,6,15H2,1-5H3,(H,28,29).
What are the key properties of 2-[4-[(5-butan-2-yl-3-tert-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(5-butan-2-yl-3-tert-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 406.53 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-butan-2-yl-3-tert-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 19740110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).