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

C44H49IN2O6 — CID 69021677

IUPAC5-ethyl-4-(iodomethyl)-2-naphthalen-2-yl-1,3-oxazole;2-[[(1R,3S)-3-[(5-ethyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
SMILESCCc1oc(-c2ccc3ccccc3c2)nc1CI.CCc1oc(-c2ccc3ccccc3c2)nc1COC[C@H]1CCC[C@@H](COC(C)(C)C(=O)O)C1
InChIInChI=1S/C28H35NO5.C16H14INO/c1-4-25-24(29-26(34-25)23-13-12-21-10-5-6-11-22(21)15-23)18-32-16-19-8-7-9-20(14-19)17-33-28(2,3)27(30)31;1-2-15-14(10-17)18-16(19-15)13-8-7-11-5-3-4-6-12(11)9-13/h5-6,10-13,15,19-20H,4,7-9,14,16-18H2,1-3H3,(H,30,31);3-9H,2,10H2,1H3/t19-,20+;/m0./s1
InChIKeyWDTAOOMXAHUBJN-CMXBXVFLSA-N
MW828.79 g/mol
LogP11.25
Rot. Bonds13

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

5-ethyl-4-(iodomethyl)-2-naphthalen-2-yl-1,3-oxazole;2-[[(1R,3S)-3-[(5-ethyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid (PubChem CID 69021677) has the molecular formula C44H49IN2O6 and a molecular weight of 828.79 g/mol. Its IUPAC name is 5-ethyl-4-(iodomethyl)-2-naphthalen-2-yl-1,3-oxazole;2-[[(1R,3S)-3-[(5-ethyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name5-ethyl-4-(iodomethyl)-2-naphthalen-2-yl-1,3-oxazole;2-[[(1R,3S)-3-[(5-ethyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
PubChem CID69021677
Molecular FormulaC44H49IN2O6
Molecular Weight828.79 g/mol
Exact Mass828.26
IUPAC Name5-ethyl-4-(iodomethyl)-2-naphthalen-2-yl-1,3-oxazole;2-[[(1R,3S)-3-[(5-ethyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
SMILESCCc1oc(-c2ccc3ccccc3c2)nc1CI.CCc1oc(-c2ccc3ccccc3c2)nc1COC[C@H]1CCC[C@@H](COC(C)(C)C(=O)O)C1
InChIInChI=1S/C28H35NO5.C16H14INO/c1-4-25-24(29-26(34-25)23-13-12-21-10-5-6-11-22(21)15-23)18-32-16-19-8-7-9-20(14-19)17-33-28(2,3)27(30)31;1-2-15-14(10-17)18-16(19-15)13-8-7-11-5-3-4-6-12(11)9-13/h5-6,10-13,15,19-20H,4,7-9,14,16-18H2,1-3H3,(H,30,31);3-9H,2,10H2,1H3/t19-,20+;/m0./s1
InChIKeyWDTAOOMXAHUBJN-CMXBXVFLSA-N
XLogP11.25
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.79
LogP ≤ 511.25
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 5-ethyl-4-(iodomethyl)-2-naphthalen-2-yl-1,3-oxazole;2-[[(1R,3S)-3-[(5-ethyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-2-[[(1R,3S)-3-[[5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid
CID 11504220
2-methyl-2-[[(1S,3R)-3-[[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid
CID 11533354
2-methyl-2-[[(1S,3R)-3-[[5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid
CID 11584128
2-[[(1S,3R)-3-[[5-ethyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
CID 11634434
2-{(1S,3R)-3-[5-Ethyl-2-(4-trifluoromethylphenyl)oxazol-4-ylmethoxymethyl]cyclohexylmethoxy}-2-methylpropionic acid
CID 11677427
2-[[(1S,3R)-3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
CID 11684454
3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[2-(trifluoromethyl)phenyl]methoxy]propanoic acid
CID 59659184
(2R)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid
CID 59659185
(2S)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid
CID 59659197
3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid
CID 59659200
(2R)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid
CID 59659204
3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid
CID 59659225

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-(iodomethyl)-2-naphthalen-2-yl-1,3-oxazole;2-[[(1R,3S)-3-[(5-ethyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid?
The IUPAC name of 5-ethyl-4-(iodomethyl)-2-naphthalen-2-yl-1,3-oxazole;2-[[(1R,3S)-3-[(5-ethyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid (CID 69021677) is 5-ethyl-4-(iodomethyl)-2-naphthalen-2-yl-1,3-oxazole;2-[[(1R,3S)-3-[(5-ethyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid.
What is the SMILES notation for 5-ethyl-4-(iodomethyl)-2-naphthalen-2-yl-1,3-oxazole;2-[[(1R,3S)-3-[(5-ethyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid?
The canonical SMILES for 5-ethyl-4-(iodomethyl)-2-naphthalen-2-yl-1,3-oxazole;2-[[(1R,3S)-3-[(5-ethyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid is CCc1oc(-c2ccc3ccccc3c2)nc1CI.CCc1oc(-c2ccc3ccccc3c2)nc1COC[C@H]1CCC[C@@H](COC(C)(C)C(=O)O)C1.
What is the InChIKey of 5-ethyl-4-(iodomethyl)-2-naphthalen-2-yl-1,3-oxazole;2-[[(1R,3S)-3-[(5-ethyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid?
The InChIKey is WDTAOOMXAHUBJN-CMXBXVFLSA-N. The full InChI is InChI=1S/C28H35NO5.C16H14INO/c1-4-25-24(29-26(34-25)23-13-12-21-10-5-6-11-22(21)15-23)18-32-16-19-8-7-9-20(14-19)17-33-28(2,3)27(30)31;1-2-15-14(10-17)18-16(19-15)13-8-7-11-5-3-4-6-12(11)9-13/h5-6,10-13,15,19-20H,4,7-9,14,16-18H2,1-3H3,(H,30,31);3-9H,2,10H2,1H3/t19-,20+;/m0./s1.
What are the key properties of 5-ethyl-4-(iodomethyl)-2-naphthalen-2-yl-1,3-oxazole;2-[[(1R,3S)-3-[(5-ethyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid?
5-ethyl-4-(iodomethyl)-2-naphthalen-2-yl-1,3-oxazole;2-[[(1R,3S)-3-[(5-ethyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid has a molecular weight of 828.79 g/mol, XLogP of 11.25, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-(iodomethyl)-2-naphthalen-2-yl-1,3-oxazole;2-[[(1R,3S)-3-[(5-ethyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 69021677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).