methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid

C39H40N6O4 — CID 68760338

IUPACmethyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid
SMILESCOC(=O)c1cc(-c2ccc(C)cn2)cc(-n2ccnc2C(C)C)c1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ccnc3C(C)C)c2)nc1
InChIInChI=1S/C20H21N3O2.C19H19N3O2/c1-13(2)19-21-7-8-23(19)17-10-15(9-16(11-17)20(24)25-4)18-6-5-14(3)12-22-18;1-12(2)18-20-6-7-22(18)16-9-14(8-15(10-16)19(23)24)17-5-4-13(3)11-21-17/h5-13H,1-4H3;4-12H,1-3H3,(H,23,24)
InChIKeyOFUNFSWPGBWJLW-UHFFFAOYSA-N
MW656.79 g/mol
LogP8.22
Rot. Bonds8

About methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid

methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid (PubChem CID 68760338) has the molecular formula C39H40N6O4 and a molecular weight of 656.79 g/mol. Its IUPAC name is methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid.

Molecular Properties

Compound Namemethyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid
PubChem CID68760338
Molecular FormulaC39H40N6O4
Molecular Weight656.79 g/mol
Exact Mass656.31
IUPAC Namemethyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid
SMILESCOC(=O)c1cc(-c2ccc(C)cn2)cc(-n2ccnc2C(C)C)c1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ccnc3C(C)C)c2)nc1
InChIInChI=1S/C20H21N3O2.C19H19N3O2/c1-13(2)19-21-7-8-23(19)17-10-15(9-16(11-17)20(24)25-4)18-6-5-14(3)12-22-18;1-12(2)18-20-6-7-22(18)16-9-14(8-15(10-16)19(23)24)17-5-4-13(3)11-21-17/h5-13H,1-4H3;4-12H,1-3H3,(H,23,24)
InChIKeyOFUNFSWPGBWJLW-UHFFFAOYSA-N
XLogP8.22
TPSA125.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.79
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid with MolForge

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Related Compounds

ethane;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate
CID 143600440
methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid
CID 159444376
3-(2-hydroxypropan-2-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;hydrochloride
CID 170985256
2-(2-propan-2-ylimidazol-1-yl)pyridine-4-carboxylic acid
CID 28560964
6-(3-methoxycarbonylphenyl)pyridine-3-carboxylic acid
CID 53223675
3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid
CID 90329551
3-(5-methoxy-2-pyridinyl)-5-methylbenzoic acid
CID 114280879
disodium;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-hydrazinyl-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;2-methylpropanamide;(5-methylpyrazin-2-yl)methanamine;3-(5-methylpyrazin-2-yl)-1-[3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]propan-1-one;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;hydroxide;nitrite;hydrochloride
CID 161417390
3-(2-fluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid
CID 68657268
3-methoxycarbonyl-5-(1,3-oxazol-2-yl)benzoic acid
CID 21085836
3-[2-(diethylamino)-2-hydroxyethyl]-5-(5-methyl-2-pyridinyl)benzoic acid
CID 67523357
3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid?
The IUPAC name of methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid (CID 68760338) is methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid.
What is the SMILES notation for methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid?
The canonical SMILES for methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid is COC(=O)c1cc(-c2ccc(C)cn2)cc(-n2ccnc2C(C)C)c1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ccnc3C(C)C)c2)nc1.
What is the InChIKey of methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid?
The InChIKey is OFUNFSWPGBWJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2.C19H19N3O2/c1-13(2)19-21-7-8-23(19)17-10-15(9-16(11-17)20(24)25-4)18-6-5-14(3)12-22-18;1-12(2)18-20-6-7-22(18)16-9-14(8-15(10-16)19(23)24)17-5-4-13(3)11-21-17/h5-13H,1-4H3;4-12H,1-3H3,(H,23,24).
What are the key properties of methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid?
methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid has a molecular weight of 656.79 g/mol, XLogP of 8.22, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid is sourced from PubChem (CID 68760338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).