dipropan-2-yl 2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(4-fluoro-3,5-dimethylphenyl)anilino]propanedioate

C31H46FNO5Si — CID 162461595

About dipropan-2-yl 2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(4-fluoro-3,5-dimethylphenyl)anilino]propanedioate

dipropan-2-yl 2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(4-fluoro-3,5-dimethylphenyl)anilino]propanedioate (PubChem CID 162461595) has the molecular formula C31H46FNO5Si and a molecular weight of 559.80 g/mol. Its IUPAC name is dipropan-2-yl 2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(4-fluoro-3,5-dimethylphenyl)anilino]propanedioate.

Molecular Properties

• Compound Name: dipropan-2-yl 2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(4-fluoro-3,5-dimethylphenyl)anilino]propanedioate
• PubChem CID: 162461595
• Molecular Formula: C31H46FNO5Si
• Molecular Weight: 559.80 g/mol
• Exact Mass: 559.31
• IUPAC Name: dipropan-2-yl 2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(4-fluoro-3,5-dimethylphenyl)anilino]propanedioate
• SMILES: Cc1cc(N(c2ccc(CCO[Si](C)(C)C(C)(C)C)cc2)C(C(=O)OC(C)C)C(=O)OC(C)C)cc(C)c1F
• InChI: InChI=1S/C31H46FNO5Si/c1-20(2)37-29(34)28(30(35)38-21(3)4)33(26-18-22(5)27(32)23(6)19-26)25-14-12-24(13-15-25)16-17-36-39(10,11)31(7,8)9/h12-15,18-21,28H,16-17H2,1-11H3
• InChIKey: UOVKDQQRQPBYED-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.80
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(4-fluoro-3,5-dimethylphenyl)anilino]propanedioate?

The IUPAC name of dipropan-2-yl 2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(4-fluoro-3,5-dimethylphenyl)anilino]propanedioate (CID 162461595) is dipropan-2-yl 2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(4-fluoro-3,5-dimethylphenyl)anilino]propanedioate.

What is the SMILES notation for dipropan-2-yl 2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(4-fluoro-3,5-dimethylphenyl)anilino]propanedioate?

The canonical SMILES for dipropan-2-yl 2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(4-fluoro-3,5-dimethylphenyl)anilino]propanedioate is Cc1cc(N(c2ccc(CCO[Si](C)(C)C(C)(C)C)cc2)C(C(=O)OC(C)C)C(=O)OC(C)C)cc(C)c1F.

What is the InChIKey of dipropan-2-yl 2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(4-fluoro-3,5-dimethylphenyl)anilino]propanedioate?

The InChIKey is UOVKDQQRQPBYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46FNO5Si/c1-20(2)37-29(34)28(30(35)38-21(3)4)33(26-18-22(5)27(32)23(6)19-26)25-14-12-24(13-15-25)16-17-36-39(10,11)31(7,8)9/h12-15,18-21,28H,16-17H2,1-11H3.

What are the key properties of dipropan-2-yl 2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(4-fluoro-3,5-dimethylphenyl)anilino]propanedioate?

dipropan-2-yl 2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(4-fluoro-3,5-dimethylphenyl)anilino]propanedioate has a molecular weight of 559.80 g/mol, XLogP of 7.42, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dipropan-2-yl 2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(4-fluoro-3,5-dimethylphenyl)anilino]propanedioate is sourced from PubChem (CID 162461595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).