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

C29H15F17N2O5 — CID 54256665

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

phenyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(phenoxycarbonylamino)phenyl]carbamate (PubChem CID 54256665) has the molecular formula C29H15F17N2O5 and a molecular weight of 794.41 g/mol. Its IUPAC name is phenyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(phenoxycarbonylamino)phenyl]carbamate.

Molecular Properties

• Compound Name: phenyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(phenoxycarbonylamino)phenyl]carbamate
• PubChem CID: 54256665
• Molecular Formula: C29H15F17N2O5
• Molecular Weight: 794.41 g/mol
• Exact Mass: 794.07
• IUPAC Name: phenyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(phenoxycarbonylamino)phenyl]carbamate
• SMILES: O=C(Nc1ccc(NC(=O)Oc2ccccc2)c(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)Oc1ccccc1
• InChI: InChI=1S/C29H15F17N2O5/c30-19(23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46)20(31)53-18-13-14(47-21(49)51-15-7-3-1-4-8-15)11-12-17(18)48-22(50)52-16-9-5-2-6-10-16/h1-13H,(H,47,49)(H,48,50)
• InChIKey: RANZIAPAIPBWCK-UHFFFAOYSA-N
• XLogP: 10.77
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.41
LogP ≤ 5	10.77
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': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of phenyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(phenoxycarbonylamino)phenyl]carbamate (CID 54256665) is phenyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(phenoxycarbonylamino)phenyl]carbamate.

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

The canonical SMILES for phenyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(phenoxycarbonylamino)phenyl]carbamate is O=C(Nc1ccc(NC(=O)Oc2ccccc2)c(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)Oc1ccccc1.

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

The InChIKey is RANZIAPAIPBWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15F17N2O5/c30-19(23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46)20(31)53-18-13-14(47-21(49)51-15-7-3-1-4-8-15)11-12-17(18)48-22(50)52-16-9-5-2-6-10-16/h1-13H,(H,47,49)(H,48,50).

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

phenyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(phenoxycarbonylamino)phenyl]carbamate has a molecular weight of 794.41 g/mol, XLogP of 10.77, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(phenoxycarbonylamino)phenyl]carbamate is sourced from PubChem (CID 54256665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).