[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl] [2-(hydroxyamino)-2-oxoethyl] sulfate

C23H23NO7S — CID 175066938

IUPAC[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl] [2-(hydroxyamino)-2-oxoethyl] sulfate
SMILESCc1cccc(C)c1-c1cccc(COc2ccc(OS(=O)(=O)OCC(=O)NO)cc2)c1
InChIInChI=1S/C23H23NO7S/c1-16-5-3-6-17(2)23(16)19-8-4-7-18(13-19)14-29-20-9-11-21(12-10-20)31-32(27,28)30-15-22(25)24-26/h3-13,26H,14-15H2,1-2H3,(H,24,25)
InChIKeyVGJXVGNTPSEHMB-UHFFFAOYSA-N
MW457.50 g/mol
LogP3.70
Rot. Bonds9

About [4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl] [2-(hydroxyamino)-2-oxoethyl] sulfate

[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl] [2-(hydroxyamino)-2-oxoethyl] sulfate (PubChem CID 175066938) has the molecular formula C23H23NO7S and a molecular weight of 457.50 g/mol. Its IUPAC name is [4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl] [2-(hydroxyamino)-2-oxoethyl] sulfate.

Molecular Properties

Compound Name[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl] [2-(hydroxyamino)-2-oxoethyl] sulfate
PubChem CID175066938
Molecular FormulaC23H23NO7S
Molecular Weight457.50 g/mol
Exact Mass457.12
IUPAC Name[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl] [2-(hydroxyamino)-2-oxoethyl] sulfate
SMILESCc1cccc(C)c1-c1cccc(COc2ccc(OS(=O)(=O)OCC(=O)NO)cc2)c1
InChIInChI=1S/C23H23NO7S/c1-16-5-3-6-17(2)23(16)19-8-4-7-18(13-19)14-29-20-9-11-21(12-10-20)31-32(27,28)30-15-22(25)24-26/h3-13,26H,14-15H2,1-2H3,(H,24,25)
InChIKeyVGJXVGNTPSEHMB-UHFFFAOYSA-N
XLogP3.70
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 51350137
3-[[3-(2,6-dimethylphenyl)phenyl]methoxy]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
CID 57325673
methyl 3-[4-[[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]methoxy]phenyl]propanoate
CID 57413460
methyl 2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1-benzofuran-3-yl]acetate
CID 58755262
ethyl 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate
CID 51349730
5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid
CID 69205674
4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 24854980
2-[4-[(3-phenylphenyl)methoxy]phenoxy]acetic acid
CID 67146724
methyl 2-[3-[4-[[3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate
CID 86301613
5-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one
CID 77441373
2-[3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid
CID 71696726
3-[4-[[3-[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid
CID 58903105

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl] [2-(hydroxyamino)-2-oxoethyl] sulfate?
The IUPAC name of [4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl] [2-(hydroxyamino)-2-oxoethyl] sulfate (CID 175066938) is [4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl] [2-(hydroxyamino)-2-oxoethyl] sulfate.
What is the SMILES notation for [4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl] [2-(hydroxyamino)-2-oxoethyl] sulfate?
The canonical SMILES for [4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl] [2-(hydroxyamino)-2-oxoethyl] sulfate is Cc1cccc(C)c1-c1cccc(COc2ccc(OS(=O)(=O)OCC(=O)NO)cc2)c1.
What is the InChIKey of [4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl] [2-(hydroxyamino)-2-oxoethyl] sulfate?
The InChIKey is VGJXVGNTPSEHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO7S/c1-16-5-3-6-17(2)23(16)19-8-4-7-18(13-19)14-29-20-9-11-21(12-10-20)31-32(27,28)30-15-22(25)24-26/h3-13,26H,14-15H2,1-2H3,(H,24,25).
What are the key properties of [4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl] [2-(hydroxyamino)-2-oxoethyl] sulfate?
[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl] [2-(hydroxyamino)-2-oxoethyl] sulfate has a molecular weight of 457.50 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl] [2-(hydroxyamino)-2-oxoethyl] sulfate is sourced from PubChem (CID 175066938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).