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

C23H34F2N2O5 — CID 155510468

IUPAC6,7-difluoroheptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate
SMILESO=C(CCCCCCC(=O)Nc1ccc(CC(=O)OCCCCCC(F)CF)cc1)NO
InChIInChI=1S/C23H34F2N2O5/c24-17-19(25)8-4-3-7-15-32-23(30)16-18-11-13-20(14-12-18)26-21(28)9-5-1-2-6-10-22(29)27-31/h11-14,19,31H,1-10,15-17H2,(H,26,28)(H,27,29)
InChIKeyIVNAQZMEMLHYEF-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.42
Rot. Bonds17

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

6,7-difluoroheptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate (PubChem CID 155510468) has the molecular formula C23H34F2N2O5 and a molecular weight of 456.53 g/mol. Its IUPAC name is 6,7-difluoroheptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate.

Molecular Properties

Compound Name6,7-difluoroheptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate
PubChem CID155510468
Molecular FormulaC23H34F2N2O5
Molecular Weight456.53 g/mol
Exact Mass456.24
IUPAC Name6,7-difluoroheptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate
SMILESO=C(CCCCCCC(=O)Nc1ccc(CC(=O)OCCCCCC(F)CF)cc1)NO
InChIInChI=1S/C23H34F2N2O5/c24-17-19(25)8-4-3-7-15-32-23(30)16-18-11-13-20(14-12-18)26-21(28)9-5-1-2-6-10-22(29)27-31/h11-14,19,31H,1-10,15-17H2,(H,26,28)(H,27,29)
InChIKeyIVNAQZMEMLHYEF-UHFFFAOYSA-N
XLogP4.42
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.42
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 6,7-difluoroheptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate?
The IUPAC name of 6,7-difluoroheptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate (CID 155510468) is 6,7-difluoroheptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate.
What is the SMILES notation for 6,7-difluoroheptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate?
The canonical SMILES for 6,7-difluoroheptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate is O=C(CCCCCCC(=O)Nc1ccc(CC(=O)OCCCCCC(F)CF)cc1)NO.
What is the InChIKey of 6,7-difluoroheptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate?
The InChIKey is IVNAQZMEMLHYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F2N2O5/c24-17-19(25)8-4-3-7-15-32-23(30)16-18-11-13-20(14-12-18)26-21(28)9-5-1-2-6-10-22(29)27-31/h11-14,19,31H,1-10,15-17H2,(H,26,28)(H,27,29).
What are the key properties of 6,7-difluoroheptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate?
6,7-difluoroheptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate has a molecular weight of 456.53 g/mol, XLogP of 4.42, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoroheptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate is sourced from PubChem (CID 155510468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).