[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(2,3-dimethoxyphenyl)acetate

C24H31NO7 — CID 67439134

About [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(2,3-dimethoxyphenyl)acetate

[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(2,3-dimethoxyphenyl)acetate (PubChem CID 67439134) has the molecular formula C24H31NO7 and a molecular weight of 445.51 g/mol. Its IUPAC name is [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(2,3-dimethoxyphenyl)acetate.

Molecular Properties

• Compound Name: [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(2,3-dimethoxyphenyl)acetate
• PubChem CID: 67439134
• Molecular Formula: C24H31NO7
• Molecular Weight: 445.51 g/mol
• Exact Mass: 445.21
• IUPAC Name: [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(2,3-dimethoxyphenyl)acetate
• SMILES: COc1cccc(CC(=O)Oc2ccc(C(O)CN(C)C(=O)OC(C)(C)C)cc2)c1OC
• InChI: InChI=1S/C24H31NO7/c1-24(2,3)32-23(28)25(4)15-19(26)16-10-12-18(13-11-16)31-21(27)14-17-8-7-9-20(29-5)22(17)30-6/h7-13,19,26H,14-15H2,1-6H3
• InChIKey: ZJBONIQBMSGESO-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.51
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(2,3-dimethoxyphenyl)acetate?

The IUPAC name of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(2,3-dimethoxyphenyl)acetate (CID 67439134) is [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(2,3-dimethoxyphenyl)acetate.

What is the SMILES notation for [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(2,3-dimethoxyphenyl)acetate?

The canonical SMILES for [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(2,3-dimethoxyphenyl)acetate is COc1cccc(CC(=O)Oc2ccc(C(O)CN(C)C(=O)OC(C)(C)C)cc2)c1OC.

What is the InChIKey of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(2,3-dimethoxyphenyl)acetate?

The InChIKey is ZJBONIQBMSGESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO7/c1-24(2,3)32-23(28)25(4)15-19(26)16-10-12-18(13-11-16)31-21(27)14-17-8-7-9-20(29-5)22(17)30-6/h7-13,19,26H,14-15H2,1-6H3.

What are the key properties of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(2,3-dimethoxyphenyl)acetate?

[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(2,3-dimethoxyphenyl)acetate has a molecular weight of 445.51 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-(2,3-dimethoxyphenyl)acetate is sourced from PubChem (CID 67439134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).