methyl 2-[2-[4-[[di(propan-2-yl)amino]diazenyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate

C27H33N3O2Si — CID 22456498

IUPACmethyl 2-[2-[4-[[di(propan-2-yl)amino]diazenyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate
SMILESCOC(=O)c1cc(C#C[Si](C)(C)C)ccc1C#Cc1ccc(/N=N/N(C(C)C)C(C)C)cc1
InChIInChI=1S/C27H33N3O2Si/c1-20(2)30(21(3)4)29-28-25-15-11-22(12-16-25)9-13-24-14-10-23(17-18-33(6,7)8)19-26(24)27(31)32-5/h10-12,14-16,19-21H,1-8H3/b29-28+
InChIKeyRZLHRBSEVIRSAS-ZQHSETAFSA-N
MW459.67 g/mol
LogP6.22
Rot. Bonds5

About methyl 2-[2-[4-[[di(propan-2-yl)amino]diazenyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate

methyl 2-[2-[4-[[di(propan-2-yl)amino]diazenyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate (PubChem CID 22456498) has the molecular formula C27H33N3O2Si and a molecular weight of 459.67 g/mol. Its IUPAC name is methyl 2-[2-[4-[[di(propan-2-yl)amino]diazenyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[4-[[di(propan-2-yl)amino]diazenyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate
PubChem CID22456498
Molecular FormulaC27H33N3O2Si
Molecular Weight459.67 g/mol
Exact Mass459.23
IUPAC Namemethyl 2-[2-[4-[[di(propan-2-yl)amino]diazenyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate
SMILESCOC(=O)c1cc(C#C[Si](C)(C)C)ccc1C#Cc1ccc(/N=N/N(C(C)C)C(C)C)cc1
InChIInChI=1S/C27H33N3O2Si/c1-20(2)30(21(3)4)29-28-25-15-11-22(12-16-25)9-13-24-14-10-23(17-18-33(6,7)8)19-26(24)27(31)32-5/h10-12,14-16,19-21H,1-8H3/b29-28+
InChIKeyRZLHRBSEVIRSAS-ZQHSETAFSA-N
XLogP6.22
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.67
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[4-[[di(propan-2-yl)amino]diazenyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate with MolForge

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Related Compounds

methyl 2-hydroxy-5-(2-trimethylsilylethynyl)benzoate
CID 19423395
methyl 2-[2-[2-acetamido-5-(2-trimethylsilylethynyl)phenyl]ethynyl]-4-(2-trimethylsilylethynyl)benzoate
CID 101224817
N-ethyl-N-[[4-[2-[4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]diazenyl]ethanamine
CID 10619370
1-[2-methoxy-5-(2-trimethylsilylethynyl)phenyl]ethanone
CID 70149856
methyl 4-hydroxy-2-methyl-5-(2-trimethylsilylethynyl)benzoate
CID 154006056
methyl 2-hydroxy-4-(2-phenylethynyl)benzoate
CID 90333703
methyl 5-ethynyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoate
CID 101392133
methyl 2-methoxy-4-[2-[6-[2-(3-methoxy-4-methoxycarbonylphenyl)ethynyl]-1,3-benzodioxol-5-yl]ethynyl]benzoate
CID 170459720
methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170459702
methyl 4-amino-2-methoxy-5-(2-trimethylsilylethynyl)benzoate
CID 141367540
methyl 2-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 102264096
methyl 4-[2-tri(propan-2-yl)silylethynyl]benzoate
CID 162416896

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[[di(propan-2-yl)amino]diazenyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate?
The IUPAC name of methyl 2-[2-[4-[[di(propan-2-yl)amino]diazenyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate (CID 22456498) is methyl 2-[2-[4-[[di(propan-2-yl)amino]diazenyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate.
What is the SMILES notation for methyl 2-[2-[4-[[di(propan-2-yl)amino]diazenyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate?
The canonical SMILES for methyl 2-[2-[4-[[di(propan-2-yl)amino]diazenyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate is COC(=O)c1cc(C#C[Si](C)(C)C)ccc1C#Cc1ccc(/N=N/N(C(C)C)C(C)C)cc1.
What is the InChIKey of methyl 2-[2-[4-[[di(propan-2-yl)amino]diazenyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate?
The InChIKey is RZLHRBSEVIRSAS-ZQHSETAFSA-N. The full InChI is InChI=1S/C27H33N3O2Si/c1-20(2)30(21(3)4)29-28-25-15-11-22(12-16-25)9-13-24-14-10-23(17-18-33(6,7)8)19-26(24)27(31)32-5/h10-12,14-16,19-21H,1-8H3/b29-28+.
What are the key properties of methyl 2-[2-[4-[[di(propan-2-yl)amino]diazenyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate?
methyl 2-[2-[4-[[di(propan-2-yl)amino]diazenyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate has a molecular weight of 459.67 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-[[di(propan-2-yl)amino]diazenyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate is sourced from PubChem (CID 22456498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).