4-[bis(2,4-difluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide

C28H28F4N2O4 — CID 87356431

IUPAC4-[bis(2,4-difluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
SMILESCOC(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)(c1ccc(F)cc1F)c1ccc(F)cc1F
InChIInChI=1S/C28H28F4N2O4/c1-38-28(22-13-11-20(29)16-24(22)31,23-14-12-21(30)17-25(23)32)19-9-7-18(8-10-19)27(36)33-15-5-3-2-4-6-26(35)34-37/h7-14,16-17,37H,2-6,15H2,1H3,(H,33,36)(H,34,35)
InChIKeyCTYDTYDAFZRHDG-UHFFFAOYSA-N
MW532.53 g/mol
LogP5.37
Rot. Bonds12

About 4-[bis(2,4-difluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide

4-[bis(2,4-difluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide (PubChem CID 87356431) has the molecular formula C28H28F4N2O4 and a molecular weight of 532.53 g/mol. Its IUPAC name is 4-[bis(2,4-difluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide.

Molecular Properties

Compound Name4-[bis(2,4-difluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
PubChem CID87356431
Molecular FormulaC28H28F4N2O4
Molecular Weight532.53 g/mol
Exact Mass532.20
IUPAC Name4-[bis(2,4-difluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
SMILESCOC(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)(c1ccc(F)cc1F)c1ccc(F)cc1F
InChIInChI=1S/C28H28F4N2O4/c1-38-28(22-13-11-20(29)16-24(22)31,23-14-12-21(30)17-25(23)32)19-9-7-18(8-10-19)27(36)33-15-5-3-2-4-6-26(35)34-37/h7-14,16-17,37H,2-6,15H2,1H3,(H,33,36)(H,34,35)
InChIKeyCTYDTYDAFZRHDG-UHFFFAOYSA-N
XLogP5.37
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.53
LogP ≤ 55.37
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)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The IUPAC name of 4-[bis(2,4-difluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide (CID 87356431) is 4-[bis(2,4-difluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide.
What is the SMILES notation for 4-[bis(2,4-difluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The canonical SMILES for 4-[bis(2,4-difluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide is COC(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)(c1ccc(F)cc1F)c1ccc(F)cc1F.
What is the InChIKey of 4-[bis(2,4-difluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The InChIKey is CTYDTYDAFZRHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N2O4/c1-38-28(22-13-11-20(29)16-24(22)31,23-14-12-21(30)17-25(23)32)19-9-7-18(8-10-19)27(36)33-15-5-3-2-4-6-26(35)34-37/h7-14,16-17,37H,2-6,15H2,1H3,(H,33,36)(H,34,35).
What are the key properties of 4-[bis(2,4-difluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
4-[bis(2,4-difluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide has a molecular weight of 532.53 g/mol, XLogP of 5.37, 12 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)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide is sourced from PubChem (CID 87356431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).