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

C28H30F2N2O4 — CID 58536979

IUPAC4-[bis(2-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide
SMILESCN(CCCCCCC(=O)NO)C(=O)c1ccc(C(O)(c2ccccc2F)c2ccccc2F)cc1
InChIInChI=1S/C28H30F2N2O4/c1-32(19-9-3-2-4-14-26(33)31-36)27(34)20-15-17-21(18-16-20)28(35,22-10-5-7-12-24(22)29)23-11-6-8-13-25(23)30/h5-8,10-13,15-18,35-36H,2-4,9,14,19H2,1H3,(H,31,33)
InChIKeyPXGXYAACUCACLK-UHFFFAOYSA-N
MW496.55 g/mol
LogP4.78
Rot. Bonds11

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

4-[bis(2-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide (PubChem CID 58536979) has the molecular formula C28H30F2N2O4 and a molecular weight of 496.55 g/mol. Its IUPAC name is 4-[bis(2-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[bis(2-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide
PubChem CID58536979
Molecular FormulaC28H30F2N2O4
Molecular Weight496.55 g/mol
Exact Mass496.22
IUPAC Name4-[bis(2-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide
SMILESCN(CCCCCCC(=O)NO)C(=O)c1ccc(C(O)(c2ccccc2F)c2ccccc2F)cc1
InChIInChI=1S/C28H30F2N2O4/c1-32(19-9-3-2-4-14-26(33)31-36)27(34)20-15-17-21(18-16-20)28(35,22-10-5-7-12-24(22)29)23-11-6-8-13-25(23)30/h5-8,10-13,15-18,35-36H,2-4,9,14,19H2,1H3,(H,31,33)
InChIKeyPXGXYAACUCACLK-UHFFFAOYSA-N
XLogP4.78
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 54.78
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-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide?
The IUPAC name of 4-[bis(2-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide (CID 58536979) is 4-[bis(2-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide.
What is the SMILES notation for 4-[bis(2-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide?
The canonical SMILES for 4-[bis(2-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide is CN(CCCCCCC(=O)NO)C(=O)c1ccc(C(O)(c2ccccc2F)c2ccccc2F)cc1.
What is the InChIKey of 4-[bis(2-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide?
The InChIKey is PXGXYAACUCACLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N2O4/c1-32(19-9-3-2-4-14-26(33)31-36)27(34)20-15-17-21(18-16-20)28(35,22-10-5-7-12-24(22)29)23-11-6-8-13-25(23)30/h5-8,10-13,15-18,35-36H,2-4,9,14,19H2,1H3,(H,31,33).
What are the key properties of 4-[bis(2-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide?
4-[bis(2-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide has a molecular weight of 496.55 g/mol, XLogP of 4.78, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide is sourced from PubChem (CID 58536979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).