7,8-difluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate

C24H36F2N2O5 — CID 155538302

IUPAC7,8-difluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate
SMILESO=C(CCCCCCC(=O)Nc1ccc(CC(=O)OCCCCCCC(F)CF)cc1)NO
InChIInChI=1S/C24H36F2N2O5/c25-18-20(26)9-5-3-4-8-16-33-24(31)17-19-12-14-21(15-13-19)27-22(29)10-6-1-2-7-11-23(30)28-32/h12-15,20,32H,1-11,16-18H2,(H,27,29)(H,28,30)
InChIKeyRUCZCNUZADWMES-UHFFFAOYSA-N
MW470.56 g/mol
LogP4.81
Rot. Bonds18

About 7,8-difluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate

7,8-difluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate (PubChem CID 155538302) has the molecular formula C24H36F2N2O5 and a molecular weight of 470.56 g/mol. Its IUPAC name is 7,8-difluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate.

Molecular Properties

Compound Name7,8-difluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate
PubChem CID155538302
Molecular FormulaC24H36F2N2O5
Molecular Weight470.56 g/mol
Exact Mass470.26
IUPAC Name7,8-difluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate
SMILESO=C(CCCCCCC(=O)Nc1ccc(CC(=O)OCCCCCCC(F)CF)cc1)NO
InChIInChI=1S/C24H36F2N2O5/c25-18-20(26)9-5-3-4-8-16-33-24(31)17-19-12-14-21(15-13-19)27-22(29)10-6-1-2-7-11-23(30)28-32/h12-15,20,32H,1-11,16-18H2,(H,27,29)(H,28,30)
InChIKeyRUCZCNUZADWMES-UHFFFAOYSA-N
XLogP4.81
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.81
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 7,8-difluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate?
The IUPAC name of 7,8-difluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate (CID 155538302) is 7,8-difluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate.
What is the SMILES notation for 7,8-difluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate?
The canonical SMILES for 7,8-difluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate is O=C(CCCCCCC(=O)Nc1ccc(CC(=O)OCCCCCCC(F)CF)cc1)NO.
What is the InChIKey of 7,8-difluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate?
The InChIKey is RUCZCNUZADWMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F2N2O5/c25-18-20(26)9-5-3-4-8-16-33-24(31)17-19-12-14-21(15-13-19)27-22(29)10-6-1-2-7-11-23(30)28-32/h12-15,20,32H,1-11,16-18H2,(H,27,29)(H,28,30).
What are the key properties of 7,8-difluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate?
7,8-difluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate has a molecular weight of 470.56 g/mol, XLogP of 4.81, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate is sourced from PubChem (CID 155538302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).