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

C22H22N2O2 — CID 46882060

IUPAC2-[4-[(E)-2-(5-butyl-1H-imidazol-2-yl)ethenyl]phenyl]benzoic acid
SMILESCCCCc1cnc(/C=C/c2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIInChI=1S/C22H22N2O2/c1-2-3-6-18-15-23-21(24-18)14-11-16-9-12-17(13-10-16)19-7-4-5-8-20(19)22(25)26/h4-5,7-15H,2-3,6H2,1H3,(H,23,24)(H,25,26)/b14-11+
InChIKeyUHYTWWXQVMCSAC-SDNWHVSQSA-N
MW346.43 g/mol
LogP5.29
Rot. Bonds7

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

2-[4-[(E)-2-(5-butyl-1H-imidazol-2-yl)ethenyl]phenyl]benzoic acid (PubChem CID 46882060) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[4-[(E)-2-(5-butyl-1H-imidazol-2-yl)ethenyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(E)-2-(5-butyl-1H-imidazol-2-yl)ethenyl]phenyl]benzoic acid
PubChem CID46882060
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name2-[4-[(E)-2-(5-butyl-1H-imidazol-2-yl)ethenyl]phenyl]benzoic acid
SMILESCCCCc1cnc(/C=C/c2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIInChI=1S/C22H22N2O2/c1-2-3-6-18-15-23-21(24-18)14-11-16-9-12-17(13-10-16)19-7-4-5-8-20(19)22(25)26/h4-5,7-15H,2-3,6H2,1H3,(H,23,24)(H,25,26)/b14-11+
InChIKeyUHYTWWXQVMCSAC-SDNWHVSQSA-N
XLogP5.29
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
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-[(E)-2-(5-butyl-1H-imidazol-2-yl)ethenyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(E)-2-(5-butyl-1H-imidazol-2-yl)ethenyl]phenyl]benzoic acid (CID 46882060) is 2-[4-[(E)-2-(5-butyl-1H-imidazol-2-yl)ethenyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(E)-2-(5-butyl-1H-imidazol-2-yl)ethenyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(E)-2-(5-butyl-1H-imidazol-2-yl)ethenyl]phenyl]benzoic acid is CCCCc1cnc(/C=C/c2ccc(-c3ccccc3C(=O)O)cc2)[nH]1.
What is the InChIKey of 2-[4-[(E)-2-(5-butyl-1H-imidazol-2-yl)ethenyl]phenyl]benzoic acid?
The InChIKey is UHYTWWXQVMCSAC-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-2-3-6-18-15-23-21(24-18)14-11-16-9-12-17(13-10-16)19-7-4-5-8-20(19)22(25)26/h4-5,7-15H,2-3,6H2,1H3,(H,23,24)(H,25,26)/b14-11+.
What are the key properties of 2-[4-[(E)-2-(5-butyl-1H-imidazol-2-yl)ethenyl]phenyl]benzoic acid?
2-[4-[(E)-2-(5-butyl-1H-imidazol-2-yl)ethenyl]phenyl]benzoic acid has a molecular weight of 346.43 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(5-butyl-1H-imidazol-2-yl)ethenyl]phenyl]benzoic acid is sourced from PubChem (CID 46882060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).