[4-[3-amino-4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate

C28H27NO7S — CID 23539095

IUPAC[4-[3-amino-4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(N)c1-c1ccc(OCc2ccccc2)c(O)c1
InChIInChI=1S/C28H27NO7S/c1-33-25-16-22(19-9-12-21(13-10-19)36-37(3,31)32)28(34-2)27(29)26(25)20-11-14-24(23(30)15-20)35-17-18-7-5-4-6-8-18/h4-16,30H,17,29H2,1-3H3
InChIKeyVZRPZGQJYDTVBE-UHFFFAOYSA-N
MW521.59 g/mol
LogP5.24
Rot. Bonds9

About [4-[3-amino-4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate

[4-[3-amino-4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate (PubChem CID 23539095) has the molecular formula C28H27NO7S and a molecular weight of 521.59 g/mol. Its IUPAC name is [4-[3-amino-4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[3-amino-4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate
PubChem CID23539095
Molecular FormulaC28H27NO7S
Molecular Weight521.59 g/mol
Exact Mass521.15
IUPAC Name[4-[3-amino-4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(N)c1-c1ccc(OCc2ccccc2)c(O)c1
InChIInChI=1S/C28H27NO7S/c1-33-25-16-22(19-9-12-21(13-10-19)36-37(3,31)32)28(34-2)27(29)26(25)20-11-14-24(23(30)15-20)35-17-18-7-5-4-6-8-18/h4-16,30H,17,29H2,1-3H3
InChIKeyVZRPZGQJYDTVBE-UHFFFAOYSA-N
XLogP5.24
TPSA117.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-propan-2-ylphenyl)phenyl] methanesulfonate
CID 23538765
[4-[3-acetamido-2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate
CID 23539359
methyl 2-[4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]benzoate
CID 23539338
[4-[2,5-dimethoxy-3-(methoxymethoxy)-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;[4-[2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)-3-propoxyphenyl]phenyl] methanesulfonate;[4-[3-hydroxy-2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;5-[4-(4-hydroxyphenyl)-3,6-dimethoxy-2-(methoxymethoxy)phenyl]-2-phenylmethoxyphenol;5-[4-(4-hydroxyphenyl)-3,6-dimethoxy-2-propoxyphenyl]-2-phenylmethoxyphenol;[4-[4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxy-3-(methoxymethoxy)phenyl]phenyl] methanesulfonate
CID 162002661
[4-[3-hydroxy-4-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate
CID 21049216
5-[2-butoxy-3,6-dimethoxy-4-(4-methoxyphenyl)phenyl]-2-phenylmethoxyphenol
CID 23538718
[5-[4-[4-(hydroxymethyl)phenyl]-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
CID 23539004
[4-[4-(3-fluoro-4-phenylmethoxyphenyl)-5-methoxy-2-(methoxymethoxy)-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538555
[4-[[4-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-2-methylsulfonyloxyphenoxy]methyl]phenyl] acetate
CID 23538931
[5-[4-(3-amino-4-methylphenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
CID 23539143
2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-nitrophenyl)phenol
CID 23538576
2-[3-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
CID 23538420

Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[3-amino-4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate (CID 23539095) is [4-[3-amino-4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[3-amino-4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[3-amino-4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate is COc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(N)c1-c1ccc(OCc2ccccc2)c(O)c1.
What is the InChIKey of [4-[3-amino-4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate?
The InChIKey is VZRPZGQJYDTVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO7S/c1-33-25-16-22(19-9-12-21(13-10-19)36-37(3,31)32)28(34-2)27(29)26(25)20-11-14-24(23(30)15-20)35-17-18-7-5-4-6-8-18/h4-16,30H,17,29H2,1-3H3.
What are the key properties of [4-[3-amino-4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate?
[4-[3-amino-4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate has a molecular weight of 521.59 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate is sourced from PubChem (CID 23539095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).