4-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide

C28H28F4N2O4 — CID 58536995

IUPAC4-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide
SMILESCN(CCCCCCC(=O)NO)C(=O)c1ccc(C(O)(c2ccc(F)cc2F)c2ccc(F)cc2F)cc1
InChIInChI=1S/C28H28F4N2O4/c1-34(15-5-3-2-4-6-26(35)33-38)27(36)18-7-9-19(10-8-18)28(37,22-13-11-20(29)16-24(22)31)23-14-12-21(30)17-25(23)32/h7-14,16-17,37-38H,2-6,15H2,1H3,(H,33,35)
InChIKeyAKAQIBHYTWPOBS-UHFFFAOYSA-N
MW532.53 g/mol
LogP5.06
Rot. Bonds11

About 4-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide

4-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide (PubChem CID 58536995) has the molecular formula C28H28F4N2O4 and a molecular weight of 532.53 g/mol. Its IUPAC name is 4-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide
PubChem CID58536995
Molecular FormulaC28H28F4N2O4
Molecular Weight532.53 g/mol
Exact Mass532.20
IUPAC Name4-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide
SMILESCN(CCCCCCC(=O)NO)C(=O)c1ccc(C(O)(c2ccc(F)cc2F)c2ccc(F)cc2F)cc1
InChIInChI=1S/C28H28F4N2O4/c1-34(15-5-3-2-4-6-26(35)33-38)27(36)18-7-9-19(10-8-18)28(37,22-13-11-20(29)16-24(22)31)23-14-12-21(30)17-25(23)32/h7-14,16-17,37-38H,2-6,15H2,1H3,(H,33,35)
InChIKeyAKAQIBHYTWPOBS-UHFFFAOYSA-N
XLogP5.06
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.53
LogP ≤ 55.06
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 4-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide?
The IUPAC name of 4-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide (CID 58536995) is 4-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide.
What is the SMILES notation for 4-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide?
The canonical SMILES for 4-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide is CN(CCCCCCC(=O)NO)C(=O)c1ccc(C(O)(c2ccc(F)cc2F)c2ccc(F)cc2F)cc1.
What is the InChIKey of 4-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide?
The InChIKey is AKAQIBHYTWPOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N2O4/c1-34(15-5-3-2-4-6-26(35)33-38)27(36)18-7-9-19(10-8-18)28(37,22-13-11-20(29)16-24(22)31)23-14-12-21(30)17-25(23)32/h7-14,16-17,37-38H,2-6,15H2,1H3,(H,33,35).
What are the key properties of 4-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide?
4-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide has a molecular weight of 532.53 g/mol, XLogP of 5.06, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide is sourced from PubChem (CID 58536995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).