2-[4-[2-[5-(2-ethyl-2-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid

C25H30N2O2 — CID 46881683

IUPAC2-[4-[2-[5-(2-ethyl-2-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
SMILESCCC(C)(CC)Cc1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIInChI=1S/C25H30N2O2/c1-4-25(3,5-2)16-20-17-26-23(27-20)15-12-18-10-13-19(14-11-18)21-8-6-7-9-22(21)24(28)29/h6-11,13-14,17H,4-5,12,15-16H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyNHRKZINOOWUIJM-UHFFFAOYSA-N
MW390.53 g/mol
LogP5.93
Rot. Bonds9

About 2-[4-[2-[5-(2-ethyl-2-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid

2-[4-[2-[5-(2-ethyl-2-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid (PubChem CID 46881683) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-[4-[2-[5-(2-ethyl-2-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-[5-(2-ethyl-2-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
PubChem CID46881683
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name2-[4-[2-[5-(2-ethyl-2-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
SMILESCCC(C)(CC)Cc1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIInChI=1S/C25H30N2O2/c1-4-25(3,5-2)16-20-17-26-23(27-20)15-12-18-10-13-19(14-11-18)21-8-6-7-9-22(21)24(28)29/h6-11,13-14,17H,4-5,12,15-16H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyNHRKZINOOWUIJM-UHFFFAOYSA-N
XLogP5.93
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[4-[2-[5-(2-ethyl-2-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 25025654
CID 25025654
CID 46845425
CID 46845425
CID 14952959
CID 14952959
CID 59345567
CID 59345567
CID 155528415
CID 155528415
CID 10619549
CID 10619549
CID 11057468
CID 11057468
CID 18668614
CID 18668614
CID 18769127
CID 18769127
CID 22018410
CID 22018410
CID 22664964
CID 22664964
CID 25025858
CID 25025858

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-(2-ethyl-2-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[2-[5-(2-ethyl-2-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid (CID 46881683) is 2-[4-[2-[5-(2-ethyl-2-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[2-[5-(2-ethyl-2-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[2-[5-(2-ethyl-2-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid is CCC(C)(CC)Cc1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1.
What is the InChIKey of 2-[4-[2-[5-(2-ethyl-2-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The InChIKey is NHRKZINOOWUIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-4-25(3,5-2)16-20-17-26-23(27-20)15-12-18-10-13-19(14-11-18)21-8-6-7-9-22(21)24(28)29/h6-11,13-14,17H,4-5,12,15-16H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 2-[4-[2-[5-(2-ethyl-2-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
2-[4-[2-[5-(2-ethyl-2-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid has a molecular weight of 390.53 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-(2-ethyl-2-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 46881683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).