3-[3-(bromomethyl)-2,5-dimethylphenyl]-2-[(2,5-dimethylphenyl)methoxy]-3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid

C39H46BrNO6 — CID 68880194

About 3-[3-(bromomethyl)-2,5-dimethylphenyl]-2-[(2,5-dimethylphenyl)methoxy]-3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid

3-[3-(bromomethyl)-2,5-dimethylphenyl]-2-[(2,5-dimethylphenyl)methoxy]-3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid (PubChem CID 68880194) has the molecular formula C39H46BrNO6 and a molecular weight of 704.70 g/mol. Its IUPAC name is 3-[3-(bromomethyl)-2,5-dimethylphenyl]-2-[(2,5-dimethylphenyl)methoxy]-3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid.

Molecular Properties

• Compound Name: 3-[3-(bromomethyl)-2,5-dimethylphenyl]-2-[(2,5-dimethylphenyl)methoxy]-3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
• PubChem CID: 68880194
• Molecular Formula: C39H46BrNO6
• Molecular Weight: 704.70 g/mol
• Exact Mass: 703.25
• IUPAC Name: 3-[3-(bromomethyl)-2,5-dimethylphenyl]-2-[(2,5-dimethylphenyl)methoxy]-3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
• SMILES: Cc1cccc(-c2nc(COC3CCCCC3OC(c3cc(C)cc(CBr)c3C)C(OCc3cc(C)ccc3C)C(=O)O)c(C)o2)c1
• InChI: InChI=1S/C39H46BrNO6/c1-23-10-9-11-29(16-23)38-41-33(28(6)46-38)22-44-34-12-7-8-13-35(34)47-36(32-19-25(3)18-30(20-40)27(32)5)37(39(42)43)45-21-31-17-24(2)14-15-26(31)4/h9-11,14-19,34-37H,7-8,12-13,20-22H2,1-6H3,(H,42,43)
• InChIKey: DGGHKFASRCMWIV-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.70
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(bromomethyl)-2,5-dimethylphenyl]-2-[(2,5-dimethylphenyl)methoxy]-3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid?

The IUPAC name of 3-[3-(bromomethyl)-2,5-dimethylphenyl]-2-[(2,5-dimethylphenyl)methoxy]-3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid (CID 68880194) is 3-[3-(bromomethyl)-2,5-dimethylphenyl]-2-[(2,5-dimethylphenyl)methoxy]-3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid.

What is the SMILES notation for 3-[3-(bromomethyl)-2,5-dimethylphenyl]-2-[(2,5-dimethylphenyl)methoxy]-3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid?

The canonical SMILES for 3-[3-(bromomethyl)-2,5-dimethylphenyl]-2-[(2,5-dimethylphenyl)methoxy]-3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid is Cc1cccc(-c2nc(COC3CCCCC3OC(c3cc(C)cc(CBr)c3C)C(OCc3cc(C)ccc3C)C(=O)O)c(C)o2)c1.

What is the InChIKey of 3-[3-(bromomethyl)-2,5-dimethylphenyl]-2-[(2,5-dimethylphenyl)methoxy]-3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid?

The InChIKey is DGGHKFASRCMWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46BrNO6/c1-23-10-9-11-29(16-23)38-41-33(28(6)46-38)22-44-34-12-7-8-13-35(34)47-36(32-19-25(3)18-30(20-40)27(32)5)37(39(42)43)45-21-31-17-24(2)14-15-26(31)4/h9-11,14-19,34-37H,7-8,12-13,20-22H2,1-6H3,(H,42,43).

What are the key properties of 3-[3-(bromomethyl)-2,5-dimethylphenyl]-2-[(2,5-dimethylphenyl)methoxy]-3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid?

3-[3-(bromomethyl)-2,5-dimethylphenyl]-2-[(2,5-dimethylphenyl)methoxy]-3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid has a molecular weight of 704.70 g/mol, XLogP of 9.34, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(bromomethyl)-2,5-dimethylphenyl]-2-[(2,5-dimethylphenyl)methoxy]-3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid is sourced from PubChem (CID 68880194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).