butyl N-[3-(butoxycarbonylamino)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]carbamate

C25H23F17N2O5 — CID 54526544

About butyl N-[3-(butoxycarbonylamino)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]carbamate

butyl N-[3-(butoxycarbonylamino)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]carbamate (PubChem CID 54526544) has the molecular formula C25H23F17N2O5 and a molecular weight of 754.43 g/mol. Its IUPAC name is butyl N-[3-(butoxycarbonylamino)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]carbamate.

Molecular Properties

• Compound Name: butyl N-[3-(butoxycarbonylamino)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]carbamate
• PubChem CID: 54526544
• Molecular Formula: C25H23F17N2O5
• Molecular Weight: 754.43 g/mol
• Exact Mass: 754.13
• IUPAC Name: butyl N-[3-(butoxycarbonylamino)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]carbamate
• SMILES: CCCCOC(=O)Nc1cc(NC(=O)OCCCC)cc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
• InChI: InChI=1S/C25H23F17N2O5/c1-3-5-7-47-17(45)43-12-9-13(44-18(46)48-8-6-4-2)11-14(10-12)49-16(27)15(26)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)24(38,39)25(40,41)42/h9-11H,3-8H2,1-2H3,(H,43,45)(H,44,46)
• InChIKey: YTMQTAXLWAOXLB-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.43
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl N-[3-(butoxycarbonylamino)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]carbamate?

The IUPAC name of butyl N-[3-(butoxycarbonylamino)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]carbamate (CID 54526544) is butyl N-[3-(butoxycarbonylamino)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]carbamate.

What is the SMILES notation for butyl N-[3-(butoxycarbonylamino)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]carbamate?

The canonical SMILES for butyl N-[3-(butoxycarbonylamino)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]carbamate is CCCCOC(=O)Nc1cc(NC(=O)OCCCC)cc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.

What is the InChIKey of butyl N-[3-(butoxycarbonylamino)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]carbamate?

The InChIKey is YTMQTAXLWAOXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F17N2O5/c1-3-5-7-47-17(45)43-12-9-13(44-18(46)48-8-6-4-2)11-14(10-12)49-16(27)15(26)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)24(38,39)25(40,41)42/h9-11H,3-8H2,1-2H3,(H,43,45)(H,44,46).

What are the key properties of butyl N-[3-(butoxycarbonylamino)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]carbamate?

butyl N-[3-(butoxycarbonylamino)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]carbamate has a molecular weight of 754.43 g/mol, XLogP of 10.24, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[3-(butoxycarbonylamino)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]carbamate is sourced from PubChem (CID 54526544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).