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

C15H17ClN2O3 — CID 70484171

IUPAC2-chloro-3-methyl-4-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoic acid
SMILESCc1c(C2=NC(C)(C(C)C)C(=O)N2)ccc(C(=O)O)c1Cl
InChIInChI=1S/C15H17ClN2O3/c1-7(2)15(4)14(21)17-12(18-15)9-5-6-10(13(19)20)11(16)8(9)3/h5-7H,1-4H3,(H,19,20)(H,17,18,21)
InChIKeyTUGCOLKVEIQGQL-UHFFFAOYSA-N
MW308.77 g/mol
LogP2.64
Rot. Bonds3

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

2-chloro-3-methyl-4-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoic acid (PubChem CID 70484171) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.77 g/mol. Its IUPAC name is 2-chloro-3-methyl-4-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-3-methyl-4-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoic acid
PubChem CID70484171
Molecular FormulaC15H17ClN2O3
Molecular Weight308.77 g/mol
Exact Mass308.09
IUPAC Name2-chloro-3-methyl-4-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoic acid
SMILESCc1c(C2=NC(C)(C(C)C)C(=O)N2)ccc(C(=O)O)c1Cl
InChIInChI=1S/C15H17ClN2O3/c1-7(2)15(4)14(21)17-12(18-15)9-5-6-10(13(19)20)11(16)8(9)3/h5-7H,1-4H3,(H,19,20)(H,17,18,21)
InChIKeyTUGCOLKVEIQGQL-UHFFFAOYSA-N
XLogP2.64
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-4-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoic acid?
The IUPAC name of 2-chloro-3-methyl-4-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoic acid (CID 70484171) is 2-chloro-3-methyl-4-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoic acid.
What is the SMILES notation for 2-chloro-3-methyl-4-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoic acid?
The canonical SMILES for 2-chloro-3-methyl-4-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoic acid is Cc1c(C2=NC(C)(C(C)C)C(=O)N2)ccc(C(=O)O)c1Cl.
What is the InChIKey of 2-chloro-3-methyl-4-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoic acid?
The InChIKey is TUGCOLKVEIQGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-7(2)15(4)14(21)17-12(18-15)9-5-6-10(13(19)20)11(16)8(9)3/h5-7H,1-4H3,(H,19,20)(H,17,18,21).
What are the key properties of 2-chloro-3-methyl-4-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoic acid?
2-chloro-3-methyl-4-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoic acid has a molecular weight of 308.77 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-4-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoic acid is sourced from PubChem (CID 70484171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).