2-[4-[(2-butyl-5-formylimidazol-1-yl)methyl]phenyl]benzoic acid

C22H22N2O3 — CID 11552276

IUPAC2-[4-[(2-butyl-5-formylimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1ncc(C=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H22N2O3/c1-2-3-8-21-23-13-18(15-25)24(21)14-16-9-11-17(12-10-16)19-6-4-5-7-20(19)22(26)27/h4-7,9-13,15H,2-3,8,14H2,1H3,(H,26,27)
InChIKeyZUSFNBJLPSRMKC-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.45
Rot. Bonds8

About 2-[4-[(2-butyl-5-formylimidazol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(2-butyl-5-formylimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 11552276) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[4-[(2-butyl-5-formylimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-5-formylimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID11552276
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name2-[4-[(2-butyl-5-formylimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1ncc(C=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H22N2O3/c1-2-3-8-21-23-13-18(15-25)24(21)14-16-9-11-17(12-10-16)19-6-4-5-7-20(19)22(26)27/h4-7,9-13,15H,2-3,8,14H2,1H3,(H,26,27)
InChIKeyZUSFNBJLPSRMKC-UHFFFAOYSA-N
XLogP4.45
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-5-formylimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-butyl-5-formylimidazol-1-yl)methyl]phenyl]benzoic acid (CID 11552276) is 2-[4-[(2-butyl-5-formylimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-butyl-5-formylimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-butyl-5-formylimidazol-1-yl)methyl]phenyl]benzoic acid is CCCCc1ncc(C=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-butyl-5-formylimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is ZUSFNBJLPSRMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-2-3-8-21-23-13-18(15-25)24(21)14-16-9-11-17(12-10-16)19-6-4-5-7-20(19)22(26)27/h4-7,9-13,15H,2-3,8,14H2,1H3,(H,26,27).
What are the key properties of 2-[4-[(2-butyl-5-formylimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-butyl-5-formylimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 362.43 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-5-formylimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 11552276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).