3,4-difluorobutyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate

C20H28F2N2O5 — CID 155535835

IUPAC3,4-difluorobutyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate
SMILESO=C(CCCCCCC(=O)Nc1ccc(CC(=O)OCCC(F)CF)cc1)NO
InChIInChI=1S/C20H28F2N2O5/c21-14-16(22)11-12-29-20(27)13-15-7-9-17(10-8-15)23-18(25)5-3-1-2-4-6-19(26)24-28/h7-10,16,28H,1-6,11-14H2,(H,23,25)(H,24,26)
InChIKeyIPTDKIXWJATMKW-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.25
Rot. Bonds14

About 3,4-difluorobutyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate

3,4-difluorobutyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate (PubChem CID 155535835) has the molecular formula C20H28F2N2O5 and a molecular weight of 414.45 g/mol. Its IUPAC name is 3,4-difluorobutyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate.

Molecular Properties

Compound Name3,4-difluorobutyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate
PubChem CID155535835
Molecular FormulaC20H28F2N2O5
Molecular Weight414.45 g/mol
Exact Mass414.20
IUPAC Name3,4-difluorobutyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate
SMILESO=C(CCCCCCC(=O)Nc1ccc(CC(=O)OCCC(F)CF)cc1)NO
InChIInChI=1S/C20H28F2N2O5/c21-14-16(22)11-12-29-20(27)13-15-7-9-17(10-8-15)23-18(25)5-3-1-2-4-6-19(26)24-28/h7-10,16,28H,1-6,11-14H2,(H,23,25)(H,24,26)
InChIKeyIPTDKIXWJATMKW-UHFFFAOYSA-N
XLogP3.25
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.25
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 3,4-difluorobutyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate?
The IUPAC name of 3,4-difluorobutyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate (CID 155535835) is 3,4-difluorobutyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate.
What is the SMILES notation for 3,4-difluorobutyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate?
The canonical SMILES for 3,4-difluorobutyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate is O=C(CCCCCCC(=O)Nc1ccc(CC(=O)OCCC(F)CF)cc1)NO.
What is the InChIKey of 3,4-difluorobutyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate?
The InChIKey is IPTDKIXWJATMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N2O5/c21-14-16(22)11-12-29-20(27)13-15-7-9-17(10-8-15)23-18(25)5-3-1-2-4-6-19(26)24-28/h7-10,16,28H,1-6,11-14H2,(H,23,25)(H,24,26).
What are the key properties of 3,4-difluorobutyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate?
3,4-difluorobutyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate has a molecular weight of 414.45 g/mol, XLogP of 3.25, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluorobutyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate is sourced from PubChem (CID 155535835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).