methyl 2-[[3-[2-[2-(4-cyclohexylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate

C28H33NO4S — CID 23552013

About methyl 2-[[3-[2-[2-(4-cyclohexylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate

methyl 2-[[3-[2-[2-(4-cyclohexylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate (PubChem CID 23552013) has the molecular formula C28H33NO4S and a molecular weight of 479.64 g/mol. Its IUPAC name is methyl 2-[[3-[2-[2-(4-cyclohexylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[[3-[2-[2-(4-cyclohexylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate
• PubChem CID: 23552013
• Molecular Formula: C28H33NO4S
• Molecular Weight: 479.64 g/mol
• Exact Mass: 479.21
• IUPAC Name: methyl 2-[[3-[2-[2-(4-cyclohexylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate
• SMILES: COC(=O)CSCc1cccc(OCCc2nc(-c3ccc(C4CCCCC4)cc3)oc2C)c1
• InChI: InChI=1S/C28H33NO4S/c1-20-26(15-16-32-25-10-6-7-21(17-25)18-34-19-27(30)31-2)29-28(33-20)24-13-11-23(12-14-24)22-8-4-3-5-9-22/h6-7,10-14,17,22H,3-5,8-9,15-16,18-19H2,1-2H3
• InChIKey: WNQNJVILMSAIRV-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 61.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.64
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[2-[2-(4-cyclohexylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate?

The IUPAC name of methyl 2-[[3-[2-[2-(4-cyclohexylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate (CID 23552013) is methyl 2-[[3-[2-[2-(4-cyclohexylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate.

What is the SMILES notation for methyl 2-[[3-[2-[2-(4-cyclohexylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate?

The canonical SMILES for methyl 2-[[3-[2-[2-(4-cyclohexylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate is COC(=O)CSCc1cccc(OCCc2nc(-c3ccc(C4CCCCC4)cc3)oc2C)c1.

What is the InChIKey of methyl 2-[[3-[2-[2-(4-cyclohexylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate?

The InChIKey is WNQNJVILMSAIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO4S/c1-20-26(15-16-32-25-10-6-7-21(17-25)18-34-19-27(30)31-2)29-28(33-20)24-13-11-23(12-14-24)22-8-4-3-5-9-22/h6-7,10-14,17,22H,3-5,8-9,15-16,18-19H2,1-2H3.

What are the key properties of methyl 2-[[3-[2-[2-(4-cyclohexylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate?

methyl 2-[[3-[2-[2-(4-cyclohexylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate has a molecular weight of 479.64 g/mol, XLogP of 6.73, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-[2-[2-(4-cyclohexylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate is sourced from PubChem (CID 23552013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).