2-[4-[3-(5-butyl-1H-imidazol-2-yl)propyl]phenyl]benzoic acid

C23H26N2O2 — CID 46882059

IUPAC2-[4-[3-(5-butyl-1H-imidazol-2-yl)propyl]phenyl]benzoic acid
SMILESCCCCc1cnc(CCCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIInChI=1S/C23H26N2O2/c1-2-3-8-19-16-24-22(25-19)11-6-7-17-12-14-18(15-13-17)20-9-4-5-10-21(20)23(26)27/h4-5,9-10,12-16H,2-3,6-8,11H2,1H3,(H,24,25)(H,26,27)
InChIKeyJJXCRKAGKCZXLR-UHFFFAOYSA-N
MW362.47 g/mol
LogP5.29
Rot. Bonds9

About 2-[4-[3-(5-butyl-1H-imidazol-2-yl)propyl]phenyl]benzoic acid

2-[4-[3-(5-butyl-1H-imidazol-2-yl)propyl]phenyl]benzoic acid (PubChem CID 46882059) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-[4-[3-(5-butyl-1H-imidazol-2-yl)propyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[3-(5-butyl-1H-imidazol-2-yl)propyl]phenyl]benzoic acid
PubChem CID46882059
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name2-[4-[3-(5-butyl-1H-imidazol-2-yl)propyl]phenyl]benzoic acid
SMILESCCCCc1cnc(CCCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIInChI=1S/C23H26N2O2/c1-2-3-8-19-16-24-22(25-19)11-6-7-17-12-14-18(15-13-17)20-9-4-5-10-21(20)23(26)27/h4-5,9-10,12-16H,2-3,6-8,11H2,1H3,(H,24,25)(H,26,27)
InChIKeyJJXCRKAGKCZXLR-UHFFFAOYSA-N
XLogP5.29
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5-butyl-1H-imidazol-2-yl)propyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[3-(5-butyl-1H-imidazol-2-yl)propyl]phenyl]benzoic acid (CID 46882059) is 2-[4-[3-(5-butyl-1H-imidazol-2-yl)propyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[3-(5-butyl-1H-imidazol-2-yl)propyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[3-(5-butyl-1H-imidazol-2-yl)propyl]phenyl]benzoic acid is CCCCc1cnc(CCCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1.
What is the InChIKey of 2-[4-[3-(5-butyl-1H-imidazol-2-yl)propyl]phenyl]benzoic acid?
The InChIKey is JJXCRKAGKCZXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-2-3-8-19-16-24-22(25-19)11-6-7-17-12-14-18(15-13-17)20-9-4-5-10-21(20)23(26)27/h4-5,9-10,12-16H,2-3,6-8,11H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[4-[3-(5-butyl-1H-imidazol-2-yl)propyl]phenyl]benzoic acid?
2-[4-[3-(5-butyl-1H-imidazol-2-yl)propyl]phenyl]benzoic acid has a molecular weight of 362.47 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(5-butyl-1H-imidazol-2-yl)propyl]phenyl]benzoic acid is sourced from PubChem (CID 46882059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).