4-(iodomethyl)-2-(4-propan-2-ylphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid

C39H51IN2O7 — CID 68881279

IUPAC4-(iodomethyl)-2-(4-propan-2-ylphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid
SMILESCC(C)c1ccc(-c2nc(CI)co2)cc1.CCCOC(CO[C@@H]1CCC[C@H](OCc2nc(-c3ccc(C(C)C)cc3)oc2C)C1)C(=O)O
InChIInChI=1S/C26H37NO6.C13H14INO/c1-5-13-30-24(26(28)29)16-32-22-8-6-7-21(14-22)31-15-23-18(4)33-25(27-23)20-11-9-19(10-12-20)17(2)3;1-9(2)10-3-5-11(6-4-10)13-15-12(7-14)8-16-13/h9-12,17,21-22,24H,5-8,13-16H2,1-4H3,(H,28,29);3-6,8-9H,7H2,1-2H3/t21-,22+,24?;/m0./s1
InChIKeyDKLBPKIXXLZQAM-MUSUQGPOSA-N
MW786.75 g/mol
LogP9.90
Rot. Bonds15

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

4-(iodomethyl)-2-(4-propan-2-ylphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid (PubChem CID 68881279) has the molecular formula C39H51IN2O7 and a molecular weight of 786.75 g/mol. Its IUPAC name is 4-(iodomethyl)-2-(4-propan-2-ylphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid.

Molecular Properties

Compound Name4-(iodomethyl)-2-(4-propan-2-ylphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid
PubChem CID68881279
Molecular FormulaC39H51IN2O7
Molecular Weight786.75 g/mol
Exact Mass786.27
IUPAC Name4-(iodomethyl)-2-(4-propan-2-ylphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid
SMILESCC(C)c1ccc(-c2nc(CI)co2)cc1.CCCOC(CO[C@@H]1CCC[C@H](OCc2nc(-c3ccc(C(C)C)cc3)oc2C)C1)C(=O)O
InChIInChI=1S/C26H37NO6.C13H14INO/c1-5-13-30-24(26(28)29)16-32-22-8-6-7-21(14-22)31-15-23-18(4)33-25(27-23)20-11-9-19(10-12-20)17(2)3;1-9(2)10-3-5-11(6-4-10)13-15-12(7-14)8-16-13/h9-12,17,21-22,24H,5-8,13-16H2,1-4H3,(H,28,29);3-6,8-9H,7H2,1-2H3/t21-,22+,24?;/m0./s1
InChIKeyDKLBPKIXXLZQAM-MUSUQGPOSA-N
XLogP9.90
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.75
LogP ≤ 59.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(iodomethyl)-2-(4-propan-2-ylphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid with MolForge

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Related Compounds

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
(2S)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid
CID 59659267
2-ethoxy-3-[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 59659175
2-ethoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid
CID 59659291
3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid
CID 59659280
2-methoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid
CID 59659183
2-ethoxy-3-[(1R,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid;4-(iodomethyl)-2-(3-methoxyphenyl)-5-methyl-1,3-oxazole
CID 68880983
3-[(1R,3S)-3-[[5-ethyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-methoxypropanoic acid
CID 59659289
3-[(1R,3S)-3-[[5-ethyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-methoxypropanoic acid;hydroiodide
CID 172695402
2-[2-[(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]pentanoic acid
CID 59659260
2-but-2-ynoxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 59659261
1-bromo-2-methylprop-1-ene;3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylprop-2-enoxy)propanoic acid
CID 159409077

Frequently Asked Questions

What is the IUPAC name of 4-(iodomethyl)-2-(4-propan-2-ylphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid?
The IUPAC name of 4-(iodomethyl)-2-(4-propan-2-ylphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid (CID 68881279) is 4-(iodomethyl)-2-(4-propan-2-ylphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid.
What is the SMILES notation for 4-(iodomethyl)-2-(4-propan-2-ylphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid?
The canonical SMILES for 4-(iodomethyl)-2-(4-propan-2-ylphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid is CC(C)c1ccc(-c2nc(CI)co2)cc1.CCCOC(CO[C@@H]1CCC[C@H](OCc2nc(-c3ccc(C(C)C)cc3)oc2C)C1)C(=O)O.
What is the InChIKey of 4-(iodomethyl)-2-(4-propan-2-ylphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid?
The InChIKey is DKLBPKIXXLZQAM-MUSUQGPOSA-N. The full InChI is InChI=1S/C26H37NO6.C13H14INO/c1-5-13-30-24(26(28)29)16-32-22-8-6-7-21(14-22)31-15-23-18(4)33-25(27-23)20-11-9-19(10-12-20)17(2)3;1-9(2)10-3-5-11(6-4-10)13-15-12(7-14)8-16-13/h9-12,17,21-22,24H,5-8,13-16H2,1-4H3,(H,28,29);3-6,8-9H,7H2,1-2H3/t21-,22+,24?;/m0./s1.
What are the key properties of 4-(iodomethyl)-2-(4-propan-2-ylphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid?
4-(iodomethyl)-2-(4-propan-2-ylphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid has a molecular weight of 786.75 g/mol, XLogP of 9.90, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodomethyl)-2-(4-propan-2-ylphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid is sourced from PubChem (CID 68881279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).