(2R)-2-imidazol-1-yl-4-(4-methylphenyl)-4-oxobutanoate

C14H13N2O3- — CID 7007389

IUPAC(2R)-2-imidazol-1-yl-4-(4-methylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)C[C@H](C(=O)[O-])n2ccnc2)cc1
InChIInChI=1S/C14H14N2O3/c1-10-2-4-11(5-3-10)13(17)8-12(14(18)19)16-7-6-15-9-16/h2-7,9,12H,8H2,1H3,(H,18,19)/p-1/t12-/m1/s1
InChIKeyCCRABWFPDVZZEN-GFCCVEGCSA-M
MW257.27 g/mol
LogP0.76
Rot. Bonds5

About (2R)-2-imidazol-1-yl-4-(4-methylphenyl)-4-oxobutanoate

(2R)-2-imidazol-1-yl-4-(4-methylphenyl)-4-oxobutanoate (PubChem CID 7007389) has the molecular formula C14H13N2O3- and a molecular weight of 257.27 g/mol. Its IUPAC name is (2R)-2-imidazol-1-yl-4-(4-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-2-imidazol-1-yl-4-(4-methylphenyl)-4-oxobutanoate
PubChem CID7007389
Molecular FormulaC14H13N2O3-
Molecular Weight257.27 g/mol
Exact Mass257.09
IUPAC Name(2R)-2-imidazol-1-yl-4-(4-methylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)C[C@H](C(=O)[O-])n2ccnc2)cc1
InChIInChI=1S/C14H14N2O3/c1-10-2-4-11(5-3-10)13(17)8-12(14(18)19)16-7-6-15-9-16/h2-7,9,12H,8H2,1H3,(H,18,19)/p-1/t12-/m1/s1
InChIKeyCCRABWFPDVZZEN-GFCCVEGCSA-M
XLogP0.76
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-(4-cyclohexylphenyl)-2-imidazol-1-yl-4-oxobutanoate
CID 7307672
(2S)-4-(4-cyclohexylphenyl)-2-imidazol-1-yl-4-oxobutanoic acid
CID 683165
4-(4-methylphenyl)-4-oxo-2-(1,2,4-triazol-1-yl)butanoic acid
CID 6487046
3-imidazol-1-yl-1-phenylhexan-1-one
CID 19825175
4-(2,5-dimethylphenyl)-2-imidazol-1-yl-4-oxo-N-phenylbutanamide
CID 46232058
(2S)-4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate
CID 7308029
2-(6-imidazol-1-ylpyridazin-3-yl)sulfanyl-1-(4-methylphenyl)ethanone
CID 121031343
3-amino-1-(4-methylphenyl)butan-1-one
CID 55254036
3-(4-methylanilino)-1,3-bis(4-methylphenyl)propan-1-one
CID 132593466
(2R)-2-imidazol-1-yl-1,3-diphenylpropan-1-one
CID 124638329
(3S)-3-imidazol-1-ylheptane-2,6-dione
CID 165036024
dimethyl 2-imidazol-1-ylbutanedioate
CID 10081893

Frequently Asked Questions

What is the IUPAC name of (2R)-2-imidazol-1-yl-4-(4-methylphenyl)-4-oxobutanoate?
The IUPAC name of (2R)-2-imidazol-1-yl-4-(4-methylphenyl)-4-oxobutanoate (CID 7007389) is (2R)-2-imidazol-1-yl-4-(4-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for (2R)-2-imidazol-1-yl-4-(4-methylphenyl)-4-oxobutanoate?
The canonical SMILES for (2R)-2-imidazol-1-yl-4-(4-methylphenyl)-4-oxobutanoate is Cc1ccc(C(=O)C[C@H](C(=O)[O-])n2ccnc2)cc1.
What is the InChIKey of (2R)-2-imidazol-1-yl-4-(4-methylphenyl)-4-oxobutanoate?
The InChIKey is CCRABWFPDVZZEN-GFCCVEGCSA-M. The full InChI is InChI=1S/C14H14N2O3/c1-10-2-4-11(5-3-10)13(17)8-12(14(18)19)16-7-6-15-9-16/h2-7,9,12H,8H2,1H3,(H,18,19)/p-1/t12-/m1/s1.
What are the key properties of (2R)-2-imidazol-1-yl-4-(4-methylphenyl)-4-oxobutanoate?
(2R)-2-imidazol-1-yl-4-(4-methylphenyl)-4-oxobutanoate has a molecular weight of 257.27 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-imidazol-1-yl-4-(4-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 7007389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).