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

C30H34F2N2O4 — CID 87343130

IUPAC4-[bis(4-fluoro-2-methylphenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
SMILESCOC(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)(c1ccc(F)cc1C)c1ccc(F)cc1C
InChIInChI=1S/C30H34F2N2O4/c1-20-18-24(31)13-15-26(20)30(38-3,27-16-14-25(32)19-21(27)2)23-11-9-22(10-12-23)29(36)33-17-7-5-4-6-8-28(35)34-37/h9-16,18-19,37H,4-8,17H2,1-3H3,(H,33,36)(H,34,35)
InChIKeyHOZJFPBDJRYGNP-UHFFFAOYSA-N
MW524.61 g/mol
LogP5.71
Rot. Bonds12

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

4-[bis(4-fluoro-2-methylphenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide (PubChem CID 87343130) has the molecular formula C30H34F2N2O4 and a molecular weight of 524.61 g/mol. Its IUPAC name is 4-[bis(4-fluoro-2-methylphenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide.

Molecular Properties

Compound Name4-[bis(4-fluoro-2-methylphenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
PubChem CID87343130
Molecular FormulaC30H34F2N2O4
Molecular Weight524.61 g/mol
Exact Mass524.25
IUPAC Name4-[bis(4-fluoro-2-methylphenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
SMILESCOC(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)(c1ccc(F)cc1C)c1ccc(F)cc1C
InChIInChI=1S/C30H34F2N2O4/c1-20-18-24(31)13-15-26(20)30(38-3,27-16-14-25(32)19-21(27)2)23-11-9-22(10-12-23)29(36)33-17-7-5-4-6-8-28(35)34-37/h9-16,18-19,37H,4-8,17H2,1-3H3,(H,33,36)(H,34,35)
InChIKeyHOZJFPBDJRYGNP-UHFFFAOYSA-N
XLogP5.71
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 55.71
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(4-fluoro-2-methylphenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The IUPAC name of 4-[bis(4-fluoro-2-methylphenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide (CID 87343130) is 4-[bis(4-fluoro-2-methylphenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide.
What is the SMILES notation for 4-[bis(4-fluoro-2-methylphenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The canonical SMILES for 4-[bis(4-fluoro-2-methylphenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide is COC(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)(c1ccc(F)cc1C)c1ccc(F)cc1C.
What is the InChIKey of 4-[bis(4-fluoro-2-methylphenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The InChIKey is HOZJFPBDJRYGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N2O4/c1-20-18-24(31)13-15-26(20)30(38-3,27-16-14-25(32)19-21(27)2)23-11-9-22(10-12-23)29(36)33-17-7-5-4-6-8-28(35)34-37/h9-16,18-19,37H,4-8,17H2,1-3H3,(H,33,36)(H,34,35).
What are the key properties of 4-[bis(4-fluoro-2-methylphenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
4-[bis(4-fluoro-2-methylphenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide has a molecular weight of 524.61 g/mol, XLogP of 5.71, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-fluoro-2-methylphenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide is sourced from PubChem (CID 87343130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).