4-(iodomethyl)-2-(3-methoxyphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylpropoxy)propanoic acid

C36H45IN2O9 — CID 68880366

IUPAC4-(iodomethyl)-2-(3-methoxyphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylpropoxy)propanoic acid
SMILESCOc1cccc(-c2nc(CI)co2)c1.COc1cccc(-c2nc(CO[C@H]3CCC[C@@H](OCC(OCC(C)C)C(=O)O)C3)c(C)o2)c1
InChIInChI=1S/C25H35NO7.C11H10INO2/c1-16(2)13-32-23(25(27)28)15-31-21-10-6-9-20(12-21)30-14-22-17(3)33-24(26-22)18-7-5-8-19(11-18)29-4;1-14-10-4-2-3-8(5-10)11-13-9(6-12)7-15-11/h5,7-8,11,16,20-21,23H,6,9-10,12-15H2,1-4H3,(H,27,28);2-5,7H,6H2,1H3/t20-,21+,23?;/m0./s1
InChIKeyVTFMDMZFTWTQAO-UPAGHHOESA-N
MW776.67 g/mol
LogP7.91
Rot. Bonds15

About 4-(iodomethyl)-2-(3-methoxyphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylpropoxy)propanoic acid

4-(iodomethyl)-2-(3-methoxyphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylpropoxy)propanoic acid (PubChem CID 68880366) has the molecular formula C36H45IN2O9 and a molecular weight of 776.67 g/mol. Its IUPAC name is 4-(iodomethyl)-2-(3-methoxyphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylpropoxy)propanoic acid.

Molecular Properties

Compound Name4-(iodomethyl)-2-(3-methoxyphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylpropoxy)propanoic acid
PubChem CID68880366
Molecular FormulaC36H45IN2O9
Molecular Weight776.67 g/mol
Exact Mass776.22
IUPAC Name4-(iodomethyl)-2-(3-methoxyphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylpropoxy)propanoic acid
SMILESCOc1cccc(-c2nc(CI)co2)c1.COc1cccc(-c2nc(CO[C@H]3CCC[C@@H](OCC(OCC(C)C)C(=O)O)C3)c(C)o2)c1
InChIInChI=1S/C25H35NO7.C11H10INO2/c1-16(2)13-32-23(25(27)28)15-31-21-10-6-9-20(12-21)30-14-22-17(3)33-24(26-22)18-7-5-8-19(11-18)29-4;1-14-10-4-2-3-8(5-10)11-13-9(6-12)7-15-11/h5,7-8,11,16,20-21,23H,6,9-10,12-15H2,1-4H3,(H,27,28);2-5,7H,6H2,1H3/t20-,21+,23?;/m0./s1
InChIKeyVTFMDMZFTWTQAO-UPAGHHOESA-N
XLogP7.91
TPSA135.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.67
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(iodomethyl)-2-(3-methoxyphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylpropoxy)propanoic acid?
The IUPAC name of 4-(iodomethyl)-2-(3-methoxyphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylpropoxy)propanoic acid (CID 68880366) is 4-(iodomethyl)-2-(3-methoxyphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylpropoxy)propanoic acid.
What is the SMILES notation for 4-(iodomethyl)-2-(3-methoxyphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylpropoxy)propanoic acid?
The canonical SMILES for 4-(iodomethyl)-2-(3-methoxyphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylpropoxy)propanoic acid is COc1cccc(-c2nc(CI)co2)c1.COc1cccc(-c2nc(CO[C@H]3CCC[C@@H](OCC(OCC(C)C)C(=O)O)C3)c(C)o2)c1.
What is the InChIKey of 4-(iodomethyl)-2-(3-methoxyphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylpropoxy)propanoic acid?
The InChIKey is VTFMDMZFTWTQAO-UPAGHHOESA-N. The full InChI is InChI=1S/C25H35NO7.C11H10INO2/c1-16(2)13-32-23(25(27)28)15-31-21-10-6-9-20(12-21)30-14-22-17(3)33-24(26-22)18-7-5-8-19(11-18)29-4;1-14-10-4-2-3-8(5-10)11-13-9(6-12)7-15-11/h5,7-8,11,16,20-21,23H,6,9-10,12-15H2,1-4H3,(H,27,28);2-5,7H,6H2,1H3/t20-,21+,23?;/m0./s1.
What are the key properties of 4-(iodomethyl)-2-(3-methoxyphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylpropoxy)propanoic acid?
4-(iodomethyl)-2-(3-methoxyphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylpropoxy)propanoic acid has a molecular weight of 776.67 g/mol, XLogP of 7.91, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodomethyl)-2-(3-methoxyphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylpropoxy)propanoic acid is sourced from PubChem (CID 68880366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).