4-[bis(4-fluoro-2-methylphenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide

C29H32F2N2O4 — CID 87356182

IUPAC4-[bis(4-fluoro-2-methylphenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
SMILESCc1cc(F)ccc1C(O)(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)c1ccc(F)cc1C
InChIInChI=1S/C29H32F2N2O4/c1-19-17-23(30)12-14-25(19)29(36,26-15-13-24(31)18-20(26)2)22-10-8-21(9-11-22)28(35)32-16-6-4-3-5-7-27(34)33-37/h8-15,17-18,36-37H,3-7,16H2,1-2H3,(H,32,35)(H,33,34)
InChIKeyLQGNYHYDYAWRAO-UHFFFAOYSA-N
MW510.58 g/mol
LogP5.05
Rot. Bonds11

About 4-[bis(4-fluoro-2-methylphenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide

4-[bis(4-fluoro-2-methylphenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide (PubChem CID 87356182) has the molecular formula C29H32F2N2O4 and a molecular weight of 510.58 g/mol. Its IUPAC name is 4-[bis(4-fluoro-2-methylphenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide.

Molecular Properties

Compound Name4-[bis(4-fluoro-2-methylphenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
PubChem CID87356182
Molecular FormulaC29H32F2N2O4
Molecular Weight510.58 g/mol
Exact Mass510.23
IUPAC Name4-[bis(4-fluoro-2-methylphenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
SMILESCc1cc(F)ccc1C(O)(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)c1ccc(F)cc1C
InChIInChI=1S/C29H32F2N2O4/c1-19-17-23(30)12-14-25(19)29(36,26-15-13-24(31)18-20(26)2)22-10-8-21(9-11-22)28(35)32-16-6-4-3-5-7-27(34)33-37/h8-15,17-18,36-37H,3-7,16H2,1-2H3,(H,32,35)(H,33,34)
InChIKeyLQGNYHYDYAWRAO-UHFFFAOYSA-N
XLogP5.05
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.58
LogP ≤ 55.05
H-Bond Donors ≤ 54
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(4-fluoro-2-methylphenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The IUPAC name of 4-[bis(4-fluoro-2-methylphenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide (CID 87356182) is 4-[bis(4-fluoro-2-methylphenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide.
What is the SMILES notation for 4-[bis(4-fluoro-2-methylphenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The canonical SMILES for 4-[bis(4-fluoro-2-methylphenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide is Cc1cc(F)ccc1C(O)(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)c1ccc(F)cc1C.
What is the InChIKey of 4-[bis(4-fluoro-2-methylphenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The InChIKey is LQGNYHYDYAWRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N2O4/c1-19-17-23(30)12-14-25(19)29(36,26-15-13-24(31)18-20(26)2)22-10-8-21(9-11-22)28(35)32-16-6-4-3-5-7-27(34)33-37/h8-15,17-18,36-37H,3-7,16H2,1-2H3,(H,32,35)(H,33,34).
What are the key properties of 4-[bis(4-fluoro-2-methylphenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
4-[bis(4-fluoro-2-methylphenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide has a molecular weight of 510.58 g/mol, XLogP of 5.05, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-fluoro-2-methylphenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide is sourced from PubChem (CID 87356182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).