4,5-difluoropentyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate

C21H30F2N2O5 — CID 155524862

IUPAC4,5-difluoropentyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate
SMILESO=C(CCCCCCC(=O)Nc1ccc(CC(=O)OCCCC(F)CF)cc1)NO
InChIInChI=1S/C21H30F2N2O5/c22-15-17(23)6-5-13-30-21(28)14-16-9-11-18(12-10-16)24-19(26)7-3-1-2-4-8-20(27)25-29/h9-12,17,29H,1-8,13-15H2,(H,24,26)(H,25,27)
InChIKeyIMLPIXAWLVPBDL-UHFFFAOYSA-N
MW428.48 g/mol
LogP3.64
Rot. Bonds15

About 4,5-difluoropentyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate

4,5-difluoropentyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate (PubChem CID 155524862) has the molecular formula C21H30F2N2O5 and a molecular weight of 428.48 g/mol. Its IUPAC name is 4,5-difluoropentyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate.

Molecular Properties

Compound Name4,5-difluoropentyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate
PubChem CID155524862
Molecular FormulaC21H30F2N2O5
Molecular Weight428.48 g/mol
Exact Mass428.21
IUPAC Name4,5-difluoropentyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate
SMILESO=C(CCCCCCC(=O)Nc1ccc(CC(=O)OCCCC(F)CF)cc1)NO
InChIInChI=1S/C21H30F2N2O5/c22-15-17(23)6-5-13-30-21(28)14-16-9-11-18(12-10-16)24-19(26)7-3-1-2-4-8-20(27)25-29/h9-12,17,29H,1-8,13-15H2,(H,24,26)(H,25,27)
InChIKeyIMLPIXAWLVPBDL-UHFFFAOYSA-N
XLogP3.64
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.64
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 4,5-difluoropentyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate?
The IUPAC name of 4,5-difluoropentyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate (CID 155524862) is 4,5-difluoropentyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate.
What is the SMILES notation for 4,5-difluoropentyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate?
The canonical SMILES for 4,5-difluoropentyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate is O=C(CCCCCCC(=O)Nc1ccc(CC(=O)OCCCC(F)CF)cc1)NO.
What is the InChIKey of 4,5-difluoropentyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate?
The InChIKey is IMLPIXAWLVPBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N2O5/c22-15-17(23)6-5-13-30-21(28)14-16-9-11-18(12-10-16)24-19(26)7-3-1-2-4-8-20(27)25-29/h9-12,17,29H,1-8,13-15H2,(H,24,26)(H,25,27).
What are the key properties of 4,5-difluoropentyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate?
4,5-difluoropentyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate has a molecular weight of 428.48 g/mol, XLogP of 3.64, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoropentyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate is sourced from PubChem (CID 155524862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).