[4-[2-[4-[[3-[(4-ethanimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] hydrogen sulfate

C31H31NO6S — CID 18335101

IUPAC[4-[2-[4-[[3-[(4-ethanimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] hydrogen sulfate
SMILES[H]/N=C(\C)c1ccc(OCc2cccc(COc3ccc(C(C)(C)c4ccc(OS(=O)(=O)O)cc4)cc3)c2)cc1
InChIInChI=1S/C31H31NO6S/c1-22(32)25-7-13-28(14-8-25)36-20-23-5-4-6-24(19-23)21-37-29-15-9-26(10-16-29)31(2,3)27-11-17-30(18-12-27)38-39(33,34)35/h4-19,32H,20-21H2,1-3H3,(H,33,34,35)/b32-22+
InChIKeyACXMWJKIJYAQFX-WEMUVCOSSA-N
MW545.66 g/mol
LogP6.74
Rot. Bonds11

About [4-[2-[4-[[3-[(4-ethanimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] hydrogen sulfate

[4-[2-[4-[[3-[(4-ethanimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] hydrogen sulfate (PubChem CID 18335101) has the molecular formula C31H31NO6S and a molecular weight of 545.66 g/mol. Its IUPAC name is [4-[2-[4-[[3-[(4-ethanimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[4-[2-[4-[[3-[(4-ethanimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] hydrogen sulfate
PubChem CID18335101
Molecular FormulaC31H31NO6S
Molecular Weight545.66 g/mol
Exact Mass545.19
IUPAC Name[4-[2-[4-[[3-[(4-ethanimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] hydrogen sulfate
SMILES[H]/N=C(\C)c1ccc(OCc2cccc(COc3ccc(C(C)(C)c4ccc(OS(=O)(=O)O)cc4)cc3)c2)cc1
InChIInChI=1S/C31H31NO6S/c1-22(32)25-7-13-28(14-8-25)36-20-23-5-4-6-24(19-23)21-37-29-15-9-26(10-16-29)31(2,3)27-11-17-30(18-12-27)38-39(33,34)35/h4-19,32H,20-21H2,1-3H3,(H,33,34,35)/b32-22+
InChIKeyACXMWJKIJYAQFX-WEMUVCOSSA-N
XLogP6.74
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[[3-[[4-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide
CID 54084180
[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylazanium chloride
CID 11016435
4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzonitrile
CID 10863286
6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 74105587
2-[4-[[3-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]ethanamine
CID 20685417
4-[(3-chlorophenyl)methoxy]-N-methylsulfonylbenzamide
CID 56644738
1-(4-tert-butylphenyl)ethanimine
CID 20718021
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenesulfonic acid
CID 157409960
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenecarboximidamide
CID 139902633
4-[[3-[[3-[[4-[2-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-3-methylphenyl]propan-2-yl]-2-methylphenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid
CID 58480898
3-[[4-(2-methylbutan-2-yl)phenoxy]methyl]phenol
CID 70563194
3-[(4-tert-butylphenoxy)methyl]-N-[3-(dimethylamino)propyl]benzamide
CID 19578403

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[[3-[(4-ethanimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] hydrogen sulfate?
The IUPAC name of [4-[2-[4-[[3-[(4-ethanimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] hydrogen sulfate (CID 18335101) is [4-[2-[4-[[3-[(4-ethanimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] hydrogen sulfate.
What is the SMILES notation for [4-[2-[4-[[3-[(4-ethanimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] hydrogen sulfate?
The canonical SMILES for [4-[2-[4-[[3-[(4-ethanimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] hydrogen sulfate is [H]/N=C(\C)c1ccc(OCc2cccc(COc3ccc(C(C)(C)c4ccc(OS(=O)(=O)O)cc4)cc3)c2)cc1.
What is the InChIKey of [4-[2-[4-[[3-[(4-ethanimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] hydrogen sulfate?
The InChIKey is ACXMWJKIJYAQFX-WEMUVCOSSA-N. The full InChI is InChI=1S/C31H31NO6S/c1-22(32)25-7-13-28(14-8-25)36-20-23-5-4-6-24(19-23)21-37-29-15-9-26(10-16-29)31(2,3)27-11-17-30(18-12-27)38-39(33,34)35/h4-19,32H,20-21H2,1-3H3,(H,33,34,35)/b32-22+.
What are the key properties of [4-[2-[4-[[3-[(4-ethanimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] hydrogen sulfate?
[4-[2-[4-[[3-[(4-ethanimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] hydrogen sulfate has a molecular weight of 545.66 g/mol, XLogP of 6.74, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[[3-[(4-ethanimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] hydrogen sulfate is sourced from PubChem (CID 18335101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).