5-[2-(hydroxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoic acid;methane;methyl 5-[2-(methoxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoate

C32H44N4O6 — CID 158830066

IUPAC5-[2-(hydroxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoic acid;methane;methyl 5-[2-(methoxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoate
SMILESC.C.COCc1nc(-c2cc(C(=O)OC)c(C)cc2C)c(C)[nH]1.Cc1cc(C)c(-c2nc(CO)[nH]c2C)cc1C(=O)O
InChIInChI=1S/C16H20N2O3.C14H16N2O3.2CH4/c1-9-6-10(2)13(16(19)21-5)7-12(9)15-11(3)17-14(18-15)8-20-4;1-7-4-8(2)11(14(18)19)5-10(7)13-9(3)15-12(6-17)16-13;;/h6-7H,8H2,1-5H3,(H,17,18);4-5,17H,6H2,1-3H3,(H,15,16)(H,18,19);2*1H4
InChIKeyIWXXIISUUDCPCA-UHFFFAOYSA-N
MW580.73 g/mol
LogP6.40
Rot. Bonds7

About 5-[2-(hydroxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoic acid;methane;methyl 5-[2-(methoxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoate

5-[2-(hydroxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoic acid;methane;methyl 5-[2-(methoxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoate (PubChem CID 158830066) has the molecular formula C32H44N4O6 and a molecular weight of 580.73 g/mol. Its IUPAC name is 5-[2-(hydroxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoic acid;methane;methyl 5-[2-(methoxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoate.

Molecular Properties

Compound Name5-[2-(hydroxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoic acid;methane;methyl 5-[2-(methoxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoate
PubChem CID158830066
Molecular FormulaC32H44N4O6
Molecular Weight580.73 g/mol
Exact Mass580.33
IUPAC Name5-[2-(hydroxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoic acid;methane;methyl 5-[2-(methoxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoate
SMILESC.C.COCc1nc(-c2cc(C(=O)OC)c(C)cc2C)c(C)[nH]1.Cc1cc(C)c(-c2nc(CO)[nH]c2C)cc1C(=O)O
InChIInChI=1S/C16H20N2O3.C14H16N2O3.2CH4/c1-9-6-10(2)13(16(19)21-5)7-12(9)15-11(3)17-14(18-15)8-20-4;1-7-4-8(2)11(14(18)19)5-10(7)13-9(3)15-12(6-17)16-13;;/h6-7H,8H2,1-5H3,(H,17,18);4-5,17H,6H2,1-3H3,(H,15,16)(H,18,19);2*1H4
InChIKeyIWXXIISUUDCPCA-UHFFFAOYSA-N
XLogP6.40
TPSA150.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 56.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-[2-(hydroxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoic acid;methane;methyl 5-[2-(methoxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(hydroxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoic acid;methane;methyl 5-[2-(methoxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoate?
The IUPAC name of 5-[2-(hydroxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoic acid;methane;methyl 5-[2-(methoxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoate (CID 158830066) is 5-[2-(hydroxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoic acid;methane;methyl 5-[2-(methoxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoate.
What is the SMILES notation for 5-[2-(hydroxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoic acid;methane;methyl 5-[2-(methoxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoate?
The canonical SMILES for 5-[2-(hydroxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoic acid;methane;methyl 5-[2-(methoxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoate is C.C.COCc1nc(-c2cc(C(=O)OC)c(C)cc2C)c(C)[nH]1.Cc1cc(C)c(-c2nc(CO)[nH]c2C)cc1C(=O)O.
What is the InChIKey of 5-[2-(hydroxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoic acid;methane;methyl 5-[2-(methoxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoate?
The InChIKey is IWXXIISUUDCPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3.C14H16N2O3.2CH4/c1-9-6-10(2)13(16(19)21-5)7-12(9)15-11(3)17-14(18-15)8-20-4;1-7-4-8(2)11(14(18)19)5-10(7)13-9(3)15-12(6-17)16-13;;/h6-7H,8H2,1-5H3,(H,17,18);4-5,17H,6H2,1-3H3,(H,15,16)(H,18,19);2*1H4.
What are the key properties of 5-[2-(hydroxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoic acid;methane;methyl 5-[2-(methoxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoate?
5-[2-(hydroxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoic acid;methane;methyl 5-[2-(methoxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoate has a molecular weight of 580.73 g/mol, XLogP of 6.40, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(hydroxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoic acid;methane;methyl 5-[2-(methoxymethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoate is sourced from PubChem (CID 158830066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).