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

C35H43IN2O9 — CID 68880983

IUPAC2-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
SMILESCCOC(CO[C@@H]1CCC[C@H](OCc2nc(-c3cccc(OC)c3)oc2C)C1)C(=O)O.COc1cccc(-c2nc(CI)c(C)o2)c1
InChIInChI=1S/C23H31NO7.C12H12INO2/c1-4-28-21(23(25)26)14-30-19-10-6-9-18(12-19)29-13-20-15(2)31-22(24-20)16-7-5-8-17(11-16)27-3;1-8-11(7-13)14-12(16-8)9-4-3-5-10(6-9)15-2/h5,7-8,11,18-19,21H,4,6,9-10,12-14H2,1-3H3,(H,25,26);3-6H,7H2,1-2H3/t18-,19+,21?;/m0./s1
InChIKeyWUFYTEDJPQMZTE-HYLRGRGXSA-N
MW762.64 g/mol
LogP7.59
Rot. Bonds14

About 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

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 (PubChem CID 68880983) has the molecular formula C35H43IN2O9 and a molecular weight of 762.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID68880983
Molecular FormulaC35H43IN2O9
Molecular Weight762.64 g/mol
Exact Mass762.20
IUPAC Name2-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
SMILESCCOC(CO[C@@H]1CCC[C@H](OCc2nc(-c3cccc(OC)c3)oc2C)C1)C(=O)O.COc1cccc(-c2nc(CI)c(C)o2)c1
InChIInChI=1S/C23H31NO7.C12H12INO2/c1-4-28-21(23(25)26)14-30-19-10-6-9-18(12-19)29-13-20-15(2)31-22(24-20)16-7-5-8-17(11-16)27-3;1-8-11(7-13)14-12(16-8)9-4-3-5-10(6-9)15-2/h5,7-8,11,18-19,21H,4,6,9-10,12-14H2,1-3H3,(H,25,26);3-6H,7H2,1-2H3/t18-,19+,21?;/m0./s1
InChIKeyWUFYTEDJPQMZTE-HYLRGRGXSA-N
XLogP7.59
TPSA135.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.64
LogP ≤ 57.59
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'}

Analyze 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 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
2-ethoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid
CID 59659291
(2S)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid
CID 59659267
2-methoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid
CID 59659183
3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid
CID 59659280
2-but-2-ynoxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 59659261
2-hydroxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 70809233
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
2-[[(1R,3S)-3-[[2-(3-methoxyphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
CID 58781016
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
2-ethoxy-3-[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 59659175
3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 142676390

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(CO[C@@H]1CCC[C@H](OCc2nc(-c3cccc(OC)c3)oc2C)C1)C(=O)O.COc1cccc(-c2nc(CI)c(C)o2)c1.
What is the InChIKey of 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?
The InChIKey is WUFYTEDJPQMZTE-HYLRGRGXSA-N. The full InChI is InChI=1S/C23H31NO7.C12H12INO2/c1-4-28-21(23(25)26)14-30-19-10-6-9-18(12-19)29-13-20-15(2)31-22(24-20)16-7-5-8-17(11-16)27-3;1-8-11(7-13)14-12(16-8)9-4-3-5-10(6-9)15-2/h5,7-8,11,18-19,21H,4,6,9-10,12-14H2,1-3H3,(H,25,26);3-6H,7H2,1-2H3/t18-,19+,21?;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 762.64 g/mol, XLogP of 7.59, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68880983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).