4-[bis(3-fluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide

C28H30F2N2O4 — CID 53340547

IUPAC4-[bis(3-fluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
SMILESCOC(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)(c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C28H30F2N2O4/c1-36-28(22-8-6-10-24(29)18-22,23-9-7-11-25(30)19-23)21-15-13-20(14-16-21)27(34)31-17-5-3-2-4-12-26(33)32-35/h6-11,13-16,18-19,35H,2-5,12,17H2,1H3,(H,31,34)(H,32,33)
InChIKeyWIQYEODYQMLIJH-UHFFFAOYSA-N
MW496.55 g/mol
LogP5.09
Rot. Bonds12

About 4-[bis(3-fluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide

4-[bis(3-fluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide (PubChem CID 53340547) has the molecular formula C28H30F2N2O4 and a molecular weight of 496.55 g/mol. Its IUPAC name is 4-[bis(3-fluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide.

Molecular Properties

Compound Name4-[bis(3-fluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
PubChem CID53340547
Molecular FormulaC28H30F2N2O4
Molecular Weight496.55 g/mol
Exact Mass496.22
IUPAC Name4-[bis(3-fluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
SMILESCOC(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)(c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C28H30F2N2O4/c1-36-28(22-8-6-10-24(29)18-22,23-9-7-11-25(30)19-23)21-15-13-20(14-16-21)27(34)31-17-5-3-2-4-12-26(33)32-35/h6-11,13-16,18-19,35H,2-5,12,17H2,1H3,(H,31,34)(H,32,33)
InChIKeyWIQYEODYQMLIJH-UHFFFAOYSA-N
XLogP5.09
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 55.09
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(3-fluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The IUPAC name of 4-[bis(3-fluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide (CID 53340547) is 4-[bis(3-fluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide.
What is the SMILES notation for 4-[bis(3-fluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The canonical SMILES for 4-[bis(3-fluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide is COC(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)(c1cccc(F)c1)c1cccc(F)c1.
What is the InChIKey of 4-[bis(3-fluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The InChIKey is WIQYEODYQMLIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N2O4/c1-36-28(22-8-6-10-24(29)18-22,23-9-7-11-25(30)19-23)21-15-13-20(14-16-21)27(34)31-17-5-3-2-4-12-26(33)32-35/h6-11,13-16,18-19,35H,2-5,12,17H2,1H3,(H,31,34)(H,32,33).
What are the key properties of 4-[bis(3-fluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
4-[bis(3-fluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide has a molecular weight of 496.55 g/mol, XLogP of 5.09, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(3-fluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide is sourced from PubChem (CID 53340547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).