3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate

C24H25F13N2O5 — CID 177438457

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate (PubChem CID 177438457) has the molecular formula C24H25F13N2O5 and a molecular weight of 668.45 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate.

Molecular Properties

• Compound Name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate
• PubChem CID: 177438457
• Molecular Formula: C24H25F13N2O5
• Molecular Weight: 668.45 g/mol
• Exact Mass: 668.16
• IUPAC Name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate
• SMILES: O=C(CCCCCCC(=O)Nc1ccc(CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)NO
• InChI: InChI=1S/C24H25F13N2O5/c25-19(26,20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37)11-12-44-18(42)13-14-7-9-15(10-8-14)38-16(40)5-3-1-2-4-6-17(41)39-43/h7-10,43H,1-6,11-13H2,(H,38,40)(H,39,41)
• InChIKey: JWNTZIYESGDICF-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.45
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate?

The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate (CID 177438457) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate.

What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate?

The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate is O=C(CCCCCCC(=O)Nc1ccc(CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)NO.

What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate?

The InChIKey is JWNTZIYESGDICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F13N2O5/c25-19(26,20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37)11-12-44-18(42)13-14-7-9-15(10-8-14)38-16(40)5-3-1-2-4-6-17(41)39-43/h7-10,43H,1-6,11-13H2,(H,38,40)(H,39,41).

What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate?

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate has a molecular weight of 668.45 g/mol, XLogP of 6.69, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate is sourced from PubChem (CID 177438457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).