3,4,5-trimethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoic acid

C17H22N2O3 — CID 88699423

IUPAC3,4,5-trimethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoic acid
SMILESCc1cc(C(=O)O)c(C2=NC(C)(C(C)C)C(=O)N2)c(C)c1C
InChIInChI=1S/C17H22N2O3/c1-8(2)17(6)16(22)18-14(19-17)13-11(5)10(4)9(3)7-12(13)15(20)21/h7-8H,1-6H3,(H,20,21)(H,18,19,22)
InChIKeyCJZZNQIZWDCHGH-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.60
Rot. Bonds3

About 3,4,5-trimethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoic acid

3,4,5-trimethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoic acid (PubChem CID 88699423) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3,4,5-trimethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoic acid.

Molecular Properties

Compound Name3,4,5-trimethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoic acid
PubChem CID88699423
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name3,4,5-trimethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoic acid
SMILESCc1cc(C(=O)O)c(C2=NC(C)(C(C)C)C(=O)N2)c(C)c1C
InChIInChI=1S/C17H22N2O3/c1-8(2)17(6)16(22)18-14(19-17)13-11(5)10(4)9(3)7-12(13)15(20)21/h7-8H,1-6H3,(H,20,21)(H,18,19,22)
InChIKeyCJZZNQIZWDCHGH-UHFFFAOYSA-N
XLogP2.60
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoic acid?
The IUPAC name of 3,4,5-trimethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoic acid (CID 88699423) is 3,4,5-trimethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoic acid.
What is the SMILES notation for 3,4,5-trimethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoic acid?
The canonical SMILES for 3,4,5-trimethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoic acid is Cc1cc(C(=O)O)c(C2=NC(C)(C(C)C)C(=O)N2)c(C)c1C.
What is the InChIKey of 3,4,5-trimethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoic acid?
The InChIKey is CJZZNQIZWDCHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-8(2)17(6)16(22)18-14(19-17)13-11(5)10(4)9(3)7-12(13)15(20)21/h7-8H,1-6H3,(H,20,21)(H,18,19,22).
What are the key properties of 3,4,5-trimethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoic acid?
3,4,5-trimethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoic acid has a molecular weight of 302.37 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoic acid is sourced from PubChem (CID 88699423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).