2-[4-[(2-butylimidazol-1-yl)methyl]phenyl]benzoic acid

C21H22N2O2 — CID 10404658

IUPAC2-[4-[(2-butylimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nccn1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H22N2O2/c1-2-3-8-20-22-13-14-23(20)15-16-9-11-17(12-10-16)18-6-4-5-7-19(18)21(24)25/h4-7,9-14H,2-3,8,15H2,1H3,(H,24,25)
InChIKeyBDXYMQYIBLVIPE-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.64
Rot. Bonds7

About 2-[4-[(2-butylimidazol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(2-butylimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 10404658) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[4-[(2-butylimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-butylimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID10404658
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name2-[4-[(2-butylimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nccn1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H22N2O2/c1-2-3-8-20-22-13-14-23(20)15-16-9-11-17(12-10-16)18-6-4-5-7-19(18)21(24)25/h4-7,9-14H,2-3,8,15H2,1H3,(H,24,25)
InChIKeyBDXYMQYIBLVIPE-UHFFFAOYSA-N
XLogP4.64
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butylimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-butylimidazol-1-yl)methyl]phenyl]benzoic acid (CID 10404658) is 2-[4-[(2-butylimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-butylimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-butylimidazol-1-yl)methyl]phenyl]benzoic acid is CCCCc1nccn1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-butylimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is BDXYMQYIBLVIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-2-3-8-20-22-13-14-23(20)15-16-9-11-17(12-10-16)18-6-4-5-7-19(18)21(24)25/h4-7,9-14H,2-3,8,15H2,1H3,(H,24,25).
What are the key properties of 2-[4-[(2-butylimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-butylimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 334.42 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butylimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 10404658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).