2-(3,4-dimethylphenyl)-4-(iodomethyl)-5-propan-2-yl-1,3-oxazole;2-[[(1S,3R)-3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid

C42H57IN2O6 — CID 69021977

IUPAC2-(3,4-dimethylphenyl)-4-(iodomethyl)-5-propan-2-yl-1,3-oxazole;2-[[(1S,3R)-3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
SMILESCc1ccc(-c2nc(CI)c(C(C)C)o2)cc1C.Cc1ccc(-c2nc(COC[C@@H]3CCC[C@H](COC(C)(C)C(=O)O)C3)c(C(C)C)o2)cc1C
InChIInChI=1S/C27H39NO5.C15H18INO/c1-17(2)24-23(28-25(33-24)22-11-10-18(3)19(4)12-22)16-31-14-20-8-7-9-21(13-20)15-32-27(5,6)26(29)30;1-9(2)14-13(8-16)17-15(18-14)12-6-5-10(3)11(4)7-12/h10-12,17,20-21H,7-9,13-16H2,1-6H3,(H,29,30);5-7,9H,8H2,1-4H3/t20-,21+;/m1./s1
InChIKeyDALYBXYIVWOEEP-BHDTVMLSSA-N
MW812.83 g/mol
LogP11.30
Rot. Bonds13

About 2-(3,4-dimethylphenyl)-4-(iodomethyl)-5-propan-2-yl-1,3-oxazole;2-[[(1S,3R)-3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid

2-(3,4-dimethylphenyl)-4-(iodomethyl)-5-propan-2-yl-1,3-oxazole;2-[[(1S,3R)-3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid (PubChem CID 69021977) has the molecular formula C42H57IN2O6 and a molecular weight of 812.83 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-4-(iodomethyl)-5-propan-2-yl-1,3-oxazole;2-[[(1S,3R)-3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-4-(iodomethyl)-5-propan-2-yl-1,3-oxazole;2-[[(1S,3R)-3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
PubChem CID69021977
Molecular FormulaC42H57IN2O6
Molecular Weight812.83 g/mol
Exact Mass812.33
IUPAC Name2-(3,4-dimethylphenyl)-4-(iodomethyl)-5-propan-2-yl-1,3-oxazole;2-[[(1S,3R)-3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
SMILESCc1ccc(-c2nc(CI)c(C(C)C)o2)cc1C.Cc1ccc(-c2nc(COC[C@@H]3CCC[C@H](COC(C)(C)C(=O)O)C3)c(C(C)C)o2)cc1C
InChIInChI=1S/C27H39NO5.C15H18INO/c1-17(2)24-23(28-25(33-24)22-11-10-18(3)19(4)12-22)16-31-14-20-8-7-9-21(13-20)15-32-27(5,6)26(29)30;1-9(2)14-13(8-16)17-15(18-14)12-6-5-10(3)11(4)7-12/h10-12,17,20-21H,7-9,13-16H2,1-6H3,(H,29,30);5-7,9H,8H2,1-4H3/t20-,21+;/m1./s1
InChIKeyDALYBXYIVWOEEP-BHDTVMLSSA-N
XLogP11.30
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.83
LogP ≤ 511.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-(3,4-dimethylphenyl)-4-(iodomethyl)-5-propan-2-yl-1,3-oxazole;2-[[(1S,3R)-3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-4-(iodomethyl)-5-propan-2-yl-1,3-oxazole;2-[[(1S,3R)-3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid?
The IUPAC name of 2-(3,4-dimethylphenyl)-4-(iodomethyl)-5-propan-2-yl-1,3-oxazole;2-[[(1S,3R)-3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid (CID 69021977) is 2-(3,4-dimethylphenyl)-4-(iodomethyl)-5-propan-2-yl-1,3-oxazole;2-[[(1S,3R)-3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-4-(iodomethyl)-5-propan-2-yl-1,3-oxazole;2-[[(1S,3R)-3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-(3,4-dimethylphenyl)-4-(iodomethyl)-5-propan-2-yl-1,3-oxazole;2-[[(1S,3R)-3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid is Cc1ccc(-c2nc(CI)c(C(C)C)o2)cc1C.Cc1ccc(-c2nc(COC[C@@H]3CCC[C@H](COC(C)(C)C(=O)O)C3)c(C(C)C)o2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-4-(iodomethyl)-5-propan-2-yl-1,3-oxazole;2-[[(1S,3R)-3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid?
The InChIKey is DALYBXYIVWOEEP-BHDTVMLSSA-N. The full InChI is InChI=1S/C27H39NO5.C15H18INO/c1-17(2)24-23(28-25(33-24)22-11-10-18(3)19(4)12-22)16-31-14-20-8-7-9-21(13-20)15-32-27(5,6)26(29)30;1-9(2)14-13(8-16)17-15(18-14)12-6-5-10(3)11(4)7-12/h10-12,17,20-21H,7-9,13-16H2,1-6H3,(H,29,30);5-7,9H,8H2,1-4H3/t20-,21+;/m1./s1.
What are the key properties of 2-(3,4-dimethylphenyl)-4-(iodomethyl)-5-propan-2-yl-1,3-oxazole;2-[[(1S,3R)-3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid?
2-(3,4-dimethylphenyl)-4-(iodomethyl)-5-propan-2-yl-1,3-oxazole;2-[[(1S,3R)-3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid has a molecular weight of 812.83 g/mol, XLogP of 11.30, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-4-(iodomethyl)-5-propan-2-yl-1,3-oxazole;2-[[(1S,3R)-3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 69021977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).