tert-butyl N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]carbamate

C43H43NO10 — CID 54578221

About tert-butyl N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]carbamate

tert-butyl N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]carbamate (PubChem CID 54578221) has the molecular formula C43H43NO10 and a molecular weight of 733.81 g/mol. Its IUPAC name is tert-butyl N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]carbamate
• PubChem CID: 54578221
• Molecular Formula: C43H43NO10
• Molecular Weight: 733.81 g/mol
• Exact Mass: 733.29
• IUPAC Name: tert-butyl N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1)CCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1
• InChI: InChI=1S/C43H43NO10/c1-43(2,3)54-42(47)44(20-22-48-24-26-50-32-16-12-30(13-17-32)40-28-36(45)34-8-4-6-10-38(34)52-40)21-23-49-25-27-51-33-18-14-31(15-19-33)41-29-37(46)35-9-5-7-11-39(35)53-41/h4-19,28-29H,20-27H2,1-3H3
• InChIKey: ZPXIIMMDBQCBET-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 126.88 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.81
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]carbamate (CID 54578221) is tert-butyl N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)N(CCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1)CCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1.

What is the InChIKey of tert-butyl N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]carbamate?

The InChIKey is ZPXIIMMDBQCBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43NO10/c1-43(2,3)54-42(47)44(20-22-48-24-26-50-32-16-12-30(13-17-32)40-28-36(45)34-8-4-6-10-38(34)52-40)21-23-49-25-27-51-33-18-14-31(15-19-33)41-29-37(46)35-9-5-7-11-39(35)53-41/h4-19,28-29H,20-27H2,1-3H3.

What are the key properties of tert-butyl N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]carbamate?

tert-butyl N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]carbamate has a molecular weight of 733.81 g/mol, XLogP of 7.96, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 54578221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).