propan-2-yl 2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate

C33H35NO6 — CID 19779474

About propan-2-yl 2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate

propan-2-yl 2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate (PubChem CID 19779474) has the molecular formula C33H35NO6 and a molecular weight of 541.64 g/mol. Its IUPAC name is propan-2-yl 2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate
• PubChem CID: 19779474
• Molecular Formula: C33H35NO6
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.25
• IUPAC Name: propan-2-yl 2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate
• SMILES: CC(C)OC(=O)C(Cc1cccc(OCC(=O)OC(C)(C)C)c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1
• InChI: InChI=1S/C33H35NO6/c1-22(2)38-32(36)27(20-23-13-12-18-26(19-23)37-21-28(35)40-33(3,4)5)31-34-29(24-14-8-6-9-15-24)30(39-31)25-16-10-7-11-17-25/h6-19,22,27H,20-21H2,1-5H3
• InChIKey: JTEAVXKZFAJFEB-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 87.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate?

The IUPAC name of propan-2-yl 2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate (CID 19779474) is propan-2-yl 2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate.

What is the SMILES notation for propan-2-yl 2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate?

The canonical SMILES for propan-2-yl 2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate is CC(C)OC(=O)C(Cc1cccc(OCC(=O)OC(C)(C)C)c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1.

What is the InChIKey of propan-2-yl 2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate?

The InChIKey is JTEAVXKZFAJFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO6/c1-22(2)38-32(36)27(20-23-13-12-18-26(19-23)37-21-28(35)40-33(3,4)5)31-34-29(24-14-8-6-9-15-24)30(39-31)25-16-10-7-11-17-25/h6-19,22,27H,20-21H2,1-5H3.

What are the key properties of propan-2-yl 2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate?

propan-2-yl 2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate has a molecular weight of 541.64 g/mol, XLogP of 7.01, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate is sourced from PubChem (CID 19779474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).