methyl 4-[methyl-[(E)-(6-phenylmethoxy-7H-purin-2-yl)diazenyl]carbamoyl]oxybenzoate

C22H19N7O5 — CID 11397044

IUPACmethyl 4-[methyl-[(E)-(6-phenylmethoxy-7H-purin-2-yl)diazenyl]carbamoyl]oxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)N(C)/N=N/c2nc(OCc3ccccc3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C22H19N7O5/c1-29(22(31)34-16-10-8-15(9-11-16)20(30)32-2)28-27-21-25-18-17(23-13-24-18)19(26-21)33-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,23,24,25,26)/b28-27+
InChIKeyZYDKPPNGLJIXJJ-BYYHNAKLSA-N
MW461.44 g/mol
LogP3.85
Rot. Bonds7

About methyl 4-[methyl-[(E)-(6-phenylmethoxy-7H-purin-2-yl)diazenyl]carbamoyl]oxybenzoate

methyl 4-[methyl-[(E)-(6-phenylmethoxy-7H-purin-2-yl)diazenyl]carbamoyl]oxybenzoate (PubChem CID 11397044) has the molecular formula C22H19N7O5 and a molecular weight of 461.44 g/mol. Its IUPAC name is methyl 4-[methyl-[(E)-(6-phenylmethoxy-7H-purin-2-yl)diazenyl]carbamoyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[methyl-[(E)-(6-phenylmethoxy-7H-purin-2-yl)diazenyl]carbamoyl]oxybenzoate
PubChem CID11397044
Molecular FormulaC22H19N7O5
Molecular Weight461.44 g/mol
Exact Mass461.14
IUPAC Namemethyl 4-[methyl-[(E)-(6-phenylmethoxy-7H-purin-2-yl)diazenyl]carbamoyl]oxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)N(C)/N=N/c2nc(OCc3ccccc3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C22H19N7O5/c1-29(22(31)34-16-10-8-15(9-11-16)20(30)32-2)28-27-21-25-18-17(23-13-24-18)19(26-21)33-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,23,24,25,26)/b28-27+
InChIKeyZYDKPPNGLJIXJJ-BYYHNAKLSA-N
XLogP3.85
TPSA144.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[methyl-[(E)-(6-phenylmethoxy-7H-purin-2-yl)diazenyl]carbamoyl]oxybenzoate with MolForge

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Related Compounds

methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
ethyl 1-(6-phenylmethoxy-7H-purin-2-yl)pyrazole-4-carboxylate
CID 146507240
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
CID 17178415
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate
CID 149220381
methyl 4-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]benzoate
CID 7950516
methyl 4-[bis(phenylmethoxy)methoxy]benzoate
CID 142638924
benzyl N-benzoyl-N-(6-oxo-1,7-dihydropurin-2-yl)carbamate
CID 175814520
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
methyl 4-[[4-[(2-phenylhydrazinyl)methyl]phenoxy]methyl]benzoate
CID 169385691
benzyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate
CID 19179593

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-[(E)-(6-phenylmethoxy-7H-purin-2-yl)diazenyl]carbamoyl]oxybenzoate?
The IUPAC name of methyl 4-[methyl-[(E)-(6-phenylmethoxy-7H-purin-2-yl)diazenyl]carbamoyl]oxybenzoate (CID 11397044) is methyl 4-[methyl-[(E)-(6-phenylmethoxy-7H-purin-2-yl)diazenyl]carbamoyl]oxybenzoate.
What is the SMILES notation for methyl 4-[methyl-[(E)-(6-phenylmethoxy-7H-purin-2-yl)diazenyl]carbamoyl]oxybenzoate?
The canonical SMILES for methyl 4-[methyl-[(E)-(6-phenylmethoxy-7H-purin-2-yl)diazenyl]carbamoyl]oxybenzoate is COC(=O)c1ccc(OC(=O)N(C)/N=N/c2nc(OCc3ccccc3)c3[nH]cnc3n2)cc1.
What is the InChIKey of methyl 4-[methyl-[(E)-(6-phenylmethoxy-7H-purin-2-yl)diazenyl]carbamoyl]oxybenzoate?
The InChIKey is ZYDKPPNGLJIXJJ-BYYHNAKLSA-N. The full InChI is InChI=1S/C22H19N7O5/c1-29(22(31)34-16-10-8-15(9-11-16)20(30)32-2)28-27-21-25-18-17(23-13-24-18)19(26-21)33-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,23,24,25,26)/b28-27+.
What are the key properties of methyl 4-[methyl-[(E)-(6-phenylmethoxy-7H-purin-2-yl)diazenyl]carbamoyl]oxybenzoate?
methyl 4-[methyl-[(E)-(6-phenylmethoxy-7H-purin-2-yl)diazenyl]carbamoyl]oxybenzoate has a molecular weight of 461.44 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-[(E)-(6-phenylmethoxy-7H-purin-2-yl)diazenyl]carbamoyl]oxybenzoate is sourced from PubChem (CID 11397044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).