2-[4-[2-[5-(3,3-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid

C24H28N2O2 — CID 46881643

IUPAC2-[4-[2-[5-(3,3-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
SMILESCC(C)(C)CCc1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIInChI=1S/C24H28N2O2/c1-24(2,3)15-14-19-16-25-22(26-19)13-10-17-8-11-18(12-9-17)20-6-4-5-7-21(20)23(27)28/h4-9,11-12,16H,10,13-15H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyNYMDURHSWWLOQX-UHFFFAOYSA-N
MW376.50 g/mol
LogP5.54
Rot. Bonds7

About 2-[4-[2-[5-(3,3-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid

2-[4-[2-[5-(3,3-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid (PubChem CID 46881643) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[4-[2-[5-(3,3-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-[5-(3,3-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
PubChem CID46881643
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name2-[4-[2-[5-(3,3-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
SMILESCC(C)(C)CCc1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIInChI=1S/C24H28N2O2/c1-24(2,3)15-14-19-16-25-22(26-19)13-10-17-8-11-18(12-9-17)20-6-4-5-7-21(20)23(27)28/h4-9,11-12,16H,10,13-15H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyNYMDURHSWWLOQX-UHFFFAOYSA-N
XLogP5.54
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-(3,3-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[2-[5-(3,3-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid (CID 46881643) is 2-[4-[2-[5-(3,3-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[2-[5-(3,3-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[2-[5-(3,3-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid is CC(C)(C)CCc1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1.
What is the InChIKey of 2-[4-[2-[5-(3,3-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The InChIKey is NYMDURHSWWLOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-24(2,3)15-14-19-16-25-22(26-19)13-10-17-8-11-18(12-9-17)20-6-4-5-7-21(20)23(27)28/h4-9,11-12,16H,10,13-15H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 2-[4-[2-[5-(3,3-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
2-[4-[2-[5-(3,3-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid has a molecular weight of 376.50 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-(3,3-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 46881643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).