methyl 3-methyl-2-phenylimidazole-4-carboxylate;1-methyl-2-phenylimidazole-4-carboxylic acid

C23H22N4O4 — CID 69487568

IUPACmethyl 3-methyl-2-phenylimidazole-4-carboxylate;1-methyl-2-phenylimidazole-4-carboxylic acid
SMILESCOC(=O)c1cnc(-c2ccccc2)n1C.Cn1cc(C(=O)O)nc1-c1ccccc1
InChIInChI=1S/C12H12N2O2.C11H10N2O2/c1-14-10(12(15)16-2)8-13-11(14)9-6-4-3-5-7-9;1-13-7-9(11(14)15)12-10(13)8-5-3-2-4-6-8/h3-8H,1-2H3;2-7H,1H3,(H,14,15)
InChIKeyJJGFHHFWBZTBIL-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.66
Rot. Bonds4

About methyl 3-methyl-2-phenylimidazole-4-carboxylate;1-methyl-2-phenylimidazole-4-carboxylic acid

methyl 3-methyl-2-phenylimidazole-4-carboxylate;1-methyl-2-phenylimidazole-4-carboxylic acid (PubChem CID 69487568) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is methyl 3-methyl-2-phenylimidazole-4-carboxylate;1-methyl-2-phenylimidazole-4-carboxylic acid.

Molecular Properties

Compound Namemethyl 3-methyl-2-phenylimidazole-4-carboxylate;1-methyl-2-phenylimidazole-4-carboxylic acid
PubChem CID69487568
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Namemethyl 3-methyl-2-phenylimidazole-4-carboxylate;1-methyl-2-phenylimidazole-4-carboxylic acid
SMILESCOC(=O)c1cnc(-c2ccccc2)n1C.Cn1cc(C(=O)O)nc1-c1ccccc1
InChIInChI=1S/C12H12N2O2.C11H10N2O2/c1-14-10(12(15)16-2)8-13-11(14)9-6-4-3-5-7-9;1-13-7-9(11(14)15)12-10(13)8-5-3-2-4-6-8/h3-8H,1-2H3;2-7H,1H3,(H,14,15)
InChIKeyJJGFHHFWBZTBIL-UHFFFAOYSA-N
XLogP3.66
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-phenylimidazole-4-carboxylate;1-methyl-2-phenylimidazole-4-carboxylic acid?
The IUPAC name of methyl 3-methyl-2-phenylimidazole-4-carboxylate;1-methyl-2-phenylimidazole-4-carboxylic acid (CID 69487568) is methyl 3-methyl-2-phenylimidazole-4-carboxylate;1-methyl-2-phenylimidazole-4-carboxylic acid.
What is the SMILES notation for methyl 3-methyl-2-phenylimidazole-4-carboxylate;1-methyl-2-phenylimidazole-4-carboxylic acid?
The canonical SMILES for methyl 3-methyl-2-phenylimidazole-4-carboxylate;1-methyl-2-phenylimidazole-4-carboxylic acid is COC(=O)c1cnc(-c2ccccc2)n1C.Cn1cc(C(=O)O)nc1-c1ccccc1.
What is the InChIKey of methyl 3-methyl-2-phenylimidazole-4-carboxylate;1-methyl-2-phenylimidazole-4-carboxylic acid?
The InChIKey is JJGFHHFWBZTBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2.C11H10N2O2/c1-14-10(12(15)16-2)8-13-11(14)9-6-4-3-5-7-9;1-13-7-9(11(14)15)12-10(13)8-5-3-2-4-6-8/h3-8H,1-2H3;2-7H,1H3,(H,14,15).
What are the key properties of methyl 3-methyl-2-phenylimidazole-4-carboxylate;1-methyl-2-phenylimidazole-4-carboxylic acid?
methyl 3-methyl-2-phenylimidazole-4-carboxylate;1-methyl-2-phenylimidazole-4-carboxylic acid has a molecular weight of 418.45 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-phenylimidazole-4-carboxylate;1-methyl-2-phenylimidazole-4-carboxylic acid is sourced from PubChem (CID 69487568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).