tert-butyl 3-[3-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]propanoate

C37H46N2O5 — CID 18616265

About tert-butyl 3-[3-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]propanoate

tert-butyl 3-[3-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]propanoate (PubChem CID 18616265) has the molecular formula C37H46N2O5 and a molecular weight of 598.78 g/mol. Its IUPAC name is tert-butyl 3-[3-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]propanoate
• PubChem CID: 18616265
• Molecular Formula: C37H46N2O5
• Molecular Weight: 598.78 g/mol
• Exact Mass: 598.34
• IUPAC Name: tert-butyl 3-[3-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]propanoate
• SMILES: CN(C)CCCCOc1ccccc1CCc1cc(CCC(=O)OC(C)(C)C)cc(CCN2C(=O)c3ccccc3C2=O)c1
• InChI: InChI=1S/C37H46N2O5/c1-37(2,3)44-34(40)19-17-28-24-27(16-18-30-12-6-9-15-33(30)43-23-11-10-21-38(4)5)25-29(26-28)20-22-39-35(41)31-13-7-8-14-32(31)36(39)42/h6-9,12-15,24-26H,10-11,16-23H2,1-5H3
• InChIKey: FBFVDYPSTSKWMC-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.78
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]propanoate?

The IUPAC name of tert-butyl 3-[3-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]propanoate (CID 18616265) is tert-butyl 3-[3-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]propanoate.

What is the SMILES notation for tert-butyl 3-[3-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]propanoate?

The canonical SMILES for tert-butyl 3-[3-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]propanoate is CN(C)CCCCOc1ccccc1CCc1cc(CCC(=O)OC(C)(C)C)cc(CCN2C(=O)c3ccccc3C2=O)c1.

What is the InChIKey of tert-butyl 3-[3-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]propanoate?

The InChIKey is FBFVDYPSTSKWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N2O5/c1-37(2,3)44-34(40)19-17-28-24-27(16-18-30-12-6-9-15-33(30)43-23-11-10-21-38(4)5)25-29(26-28)20-22-39-35(41)31-13-7-8-14-32(31)36(39)42/h6-9,12-15,24-26H,10-11,16-23H2,1-5H3.

What are the key properties of tert-butyl 3-[3-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]propanoate?

tert-butyl 3-[3-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]propanoate has a molecular weight of 598.78 g/mol, XLogP of 6.31, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]propanoate is sourced from PubChem (CID 18616265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).