2-[2-[[5-butan-2-yl-2-oxo-3-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]benzoic acid

C29H30N2O3 — CID 67916995

IUPAC2-[2-[[5-butan-2-yl-2-oxo-3-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCC(C)c1cn(CCc2ccccc2)c(=O)n1Cc1ccccc1-c1ccccc1C(=O)O
InChIInChI=1S/C29H30N2O3/c1-3-21(2)27-20-30(18-17-22-11-5-4-6-12-22)29(34)31(27)19-23-13-7-8-14-24(23)25-15-9-10-16-26(25)28(32)33/h4-16,20-21H,3,17-19H2,1-2H3,(H,32,33)
InChIKeyLWYMKGNWNZSTPO-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.82
Rot. Bonds9

About 2-[2-[[5-butan-2-yl-2-oxo-3-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]benzoic acid

2-[2-[[5-butan-2-yl-2-oxo-3-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 67916995) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-[2-[[5-butan-2-yl-2-oxo-3-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[5-butan-2-yl-2-oxo-3-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID67916995
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name2-[2-[[5-butan-2-yl-2-oxo-3-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCC(C)c1cn(CCc2ccccc2)c(=O)n1Cc1ccccc1-c1ccccc1C(=O)O
InChIInChI=1S/C29H30N2O3/c1-3-21(2)27-20-30(18-17-22-11-5-4-6-12-22)29(34)31(27)19-23-13-7-8-14-24(23)25-15-9-10-16-26(25)28(32)33/h4-16,20-21H,3,17-19H2,1-2H3,(H,32,33)
InChIKeyLWYMKGNWNZSTPO-UHFFFAOYSA-N
XLogP5.82
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[5-butan-2-yl-2-oxo-3-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[2-[(5-butan-2-yl-2-oxo-3-propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 67916797
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
2-[4-[(5-butan-2-yl-3-tert-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740110
2-[4-[(3-butan-2-yl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 90751502
5-[(5-butan-2-yl-2-oxo-3-propan-2-ylimidazol-1-yl)methyl]-2-phenylbenzoic acid
CID 67910346
2-[4-[[3-(2-methylpropyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740518
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-benzyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741024
2-[4-[[3-butyl-5-oxo-1-(2-phenylethyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 90812924
2-[4-[[4-(fluoromethyl)-2-oxo-3-(2-phenylethyl)-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741018
2-[4-[(3-butan-2-yl-5-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740399

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-butan-2-yl-2-oxo-3-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-[[5-butan-2-yl-2-oxo-3-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]benzoic acid (CID 67916995) is 2-[2-[[5-butan-2-yl-2-oxo-3-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[[5-butan-2-yl-2-oxo-3-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-[[5-butan-2-yl-2-oxo-3-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]benzoic acid is CCC(C)c1cn(CCc2ccccc2)c(=O)n1Cc1ccccc1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[[5-butan-2-yl-2-oxo-3-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is LWYMKGNWNZSTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-3-21(2)27-20-30(18-17-22-11-5-4-6-12-22)29(34)31(27)19-23-13-7-8-14-24(23)25-15-9-10-16-26(25)28(32)33/h4-16,20-21H,3,17-19H2,1-2H3,(H,32,33).
What are the key properties of 2-[2-[[5-butan-2-yl-2-oxo-3-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
2-[2-[[5-butan-2-yl-2-oxo-3-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 454.57 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-butan-2-yl-2-oxo-3-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 67916995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).