8,9-difluorononyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate

C25H38F2N2O5 — CID 155529516

IUPAC8,9-difluorononyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate
SMILESO=C(CCCCCCC(=O)Nc1ccc(CC(=O)OCCCCCCCC(F)CF)cc1)NO
InChIInChI=1S/C25H38F2N2O5/c26-19-21(27)10-6-2-1-5-9-17-34-25(32)18-20-13-15-22(16-14-20)28-23(30)11-7-3-4-8-12-24(31)29-33/h13-16,21,33H,1-12,17-19H2,(H,28,30)(H,29,31)
InChIKeyWZRXHZMQOUJEGR-UHFFFAOYSA-N
MW484.58 g/mol
LogP5.20
Rot. Bonds19

About 8,9-difluorononyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate

8,9-difluorononyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate (PubChem CID 155529516) has the molecular formula C25H38F2N2O5 and a molecular weight of 484.58 g/mol. Its IUPAC name is 8,9-difluorononyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate.

Molecular Properties

Compound Name8,9-difluorononyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate
PubChem CID155529516
Molecular FormulaC25H38F2N2O5
Molecular Weight484.58 g/mol
Exact Mass484.27
IUPAC Name8,9-difluorononyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate
SMILESO=C(CCCCCCC(=O)Nc1ccc(CC(=O)OCCCCCCCC(F)CF)cc1)NO
InChIInChI=1S/C25H38F2N2O5/c26-19-21(27)10-6-2-1-5-9-17-34-25(32)18-20-13-15-22(16-14-20)28-23(30)11-7-3-4-8-12-24(31)29-33/h13-16,21,33H,1-12,17-19H2,(H,28,30)(H,29,31)
InChIKeyWZRXHZMQOUJEGR-UHFFFAOYSA-N
XLogP5.20
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 8,9-difluorononyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate?
The IUPAC name of 8,9-difluorononyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate (CID 155529516) is 8,9-difluorononyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate.
What is the SMILES notation for 8,9-difluorononyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate?
The canonical SMILES for 8,9-difluorononyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate is O=C(CCCCCCC(=O)Nc1ccc(CC(=O)OCCCCCCCC(F)CF)cc1)NO.
What is the InChIKey of 8,9-difluorononyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate?
The InChIKey is WZRXHZMQOUJEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38F2N2O5/c26-19-21(27)10-6-2-1-5-9-17-34-25(32)18-20-13-15-22(16-14-20)28-23(30)11-7-3-4-8-12-24(31)29-33/h13-16,21,33H,1-12,17-19H2,(H,28,30)(H,29,31).
What are the key properties of 8,9-difluorononyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate?
8,9-difluorononyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate has a molecular weight of 484.58 g/mol, XLogP of 5.20, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-difluorononyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate is sourced from PubChem (CID 155529516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).