[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(4-propan-2-ylphenyl)acetate

C25H33NO5 — CID 67439787

About [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(4-propan-2-ylphenyl)acetate

[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(4-propan-2-ylphenyl)acetate (PubChem CID 67439787) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(4-propan-2-ylphenyl)acetate.

Molecular Properties

• Compound Name: [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(4-propan-2-ylphenyl)acetate
• PubChem CID: 67439787
• Molecular Formula: C25H33NO5
• Molecular Weight: 427.54 g/mol
• Exact Mass: 427.24
• IUPAC Name: [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(4-propan-2-ylphenyl)acetate
• SMILES: CC(C)c1ccc(CC(=O)Oc2ccc(C(O)CN(C)C(=O)OC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C25H33NO5/c1-17(2)19-9-7-18(8-10-19)15-23(28)30-21-13-11-20(12-14-21)22(27)16-26(6)24(29)31-25(3,4)5/h7-14,17,22,27H,15-16H2,1-6H3
• InChIKey: WBHKUYMUWBVWBZ-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.54
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(4-propan-2-ylphenyl)acetate?

The IUPAC name of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(4-propan-2-ylphenyl)acetate (CID 67439787) is [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(4-propan-2-ylphenyl)acetate.

What is the SMILES notation for [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(4-propan-2-ylphenyl)acetate?

The canonical SMILES for [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(4-propan-2-ylphenyl)acetate is CC(C)c1ccc(CC(=O)Oc2ccc(C(O)CN(C)C(=O)OC(C)(C)C)cc2)cc1.

What is the InChIKey of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(4-propan-2-ylphenyl)acetate?

The InChIKey is WBHKUYMUWBVWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5/c1-17(2)19-9-7-18(8-10-19)15-23(28)30-21-13-11-20(12-14-21)22(27)16-26(6)24(29)31-25(3,4)5/h7-14,17,22,27H,15-16H2,1-6H3.

What are the key properties of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(4-propan-2-ylphenyl)acetate?

[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(4-propan-2-ylphenyl)acetate has a molecular weight of 427.54 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(4-propan-2-ylphenyl)acetate is sourced from PubChem (CID 67439787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).