9-[4-[bis(2,4-difluorophenyl)-hydroxymethyl]phenyl]-N-hydroxy-9-oxononanamide

C28H27F4NO4 — CID 58536984

IUPAC9-[4-[bis(2,4-difluorophenyl)-hydroxymethyl]phenyl]-N-hydroxy-9-oxononanamide
SMILESO=C(CCCCCCCC(=O)c1ccc(C(O)(c2ccc(F)cc2F)c2ccc(F)cc2F)cc1)NO
InChIInChI=1S/C28H27F4NO4/c29-20-12-14-22(24(31)16-20)28(36,23-15-13-21(30)17-25(23)32)19-10-8-18(9-11-19)26(34)6-4-2-1-3-5-7-27(35)33-37/h8-17,36-37H,1-7H2,(H,33,35)
InChIKeyIRCIIMZVCPTQCA-UHFFFAOYSA-N
MW517.52 g/mol
LogP5.95
Rot. Bonds12

About 9-[4-[bis(2,4-difluorophenyl)-hydroxymethyl]phenyl]-N-hydroxy-9-oxononanamide

9-[4-[bis(2,4-difluorophenyl)-hydroxymethyl]phenyl]-N-hydroxy-9-oxononanamide (PubChem CID 58536984) has the molecular formula C28H27F4NO4 and a molecular weight of 517.52 g/mol. Its IUPAC name is 9-[4-[bis(2,4-difluorophenyl)-hydroxymethyl]phenyl]-N-hydroxy-9-oxononanamide.

Molecular Properties

Compound Name9-[4-[bis(2,4-difluorophenyl)-hydroxymethyl]phenyl]-N-hydroxy-9-oxononanamide
PubChem CID58536984
Molecular FormulaC28H27F4NO4
Molecular Weight517.52 g/mol
Exact Mass517.19
IUPAC Name9-[4-[bis(2,4-difluorophenyl)-hydroxymethyl]phenyl]-N-hydroxy-9-oxononanamide
SMILESO=C(CCCCCCCC(=O)c1ccc(C(O)(c2ccc(F)cc2F)c2ccc(F)cc2F)cc1)NO
InChIInChI=1S/C28H27F4NO4/c29-20-12-14-22(24(31)16-20)28(36,23-15-13-21(30)17-25(23)32)19-10-8-18(9-11-19)26(34)6-4-2-1-3-5-7-27(35)33-37/h8-17,36-37H,1-7H2,(H,33,35)
InChIKeyIRCIIMZVCPTQCA-UHFFFAOYSA-N
XLogP5.95
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.52
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[bis(2,4-difluorophenyl)-hydroxymethyl]phenyl]-N-hydroxy-9-oxononanamide?
The IUPAC name of 9-[4-[bis(2,4-difluorophenyl)-hydroxymethyl]phenyl]-N-hydroxy-9-oxononanamide (CID 58536984) is 9-[4-[bis(2,4-difluorophenyl)-hydroxymethyl]phenyl]-N-hydroxy-9-oxononanamide.
What is the SMILES notation for 9-[4-[bis(2,4-difluorophenyl)-hydroxymethyl]phenyl]-N-hydroxy-9-oxononanamide?
The canonical SMILES for 9-[4-[bis(2,4-difluorophenyl)-hydroxymethyl]phenyl]-N-hydroxy-9-oxononanamide is O=C(CCCCCCCC(=O)c1ccc(C(O)(c2ccc(F)cc2F)c2ccc(F)cc2F)cc1)NO.
What is the InChIKey of 9-[4-[bis(2,4-difluorophenyl)-hydroxymethyl]phenyl]-N-hydroxy-9-oxononanamide?
The InChIKey is IRCIIMZVCPTQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4NO4/c29-20-12-14-22(24(31)16-20)28(36,23-15-13-21(30)17-25(23)32)19-10-8-18(9-11-19)26(34)6-4-2-1-3-5-7-27(35)33-37/h8-17,36-37H,1-7H2,(H,33,35).
What are the key properties of 9-[4-[bis(2,4-difluorophenyl)-hydroxymethyl]phenyl]-N-hydroxy-9-oxononanamide?
9-[4-[bis(2,4-difluorophenyl)-hydroxymethyl]phenyl]-N-hydroxy-9-oxononanamide has a molecular weight of 517.52 g/mol, XLogP of 5.95, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[bis(2,4-difluorophenyl)-hydroxymethyl]phenyl]-N-hydroxy-9-oxononanamide is sourced from PubChem (CID 58536984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).