(Z)-2-(5-benzyltetrazol-2-yl)-1-ethoxy-3-phenyl-3-triphenylphosphaniumylprop-1-en-1-olate

C37H33N4O2P — CID 139234780

IUPAC(Z)-2-(5-benzyltetrazol-2-yl)-1-ethoxy-3-phenyl-3-triphenylphosphaniumylprop-1-en-1-olate
SMILESCCO/C([O-])=C(/C(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)n1nnc(Cc2ccccc2)n1
InChIInChI=1S/C37H33N4O2P/c1-2-43-37(42)35(41-39-34(38-40-41)28-29-18-8-3-9-19-29)36(30-20-10-4-11-21-30)44(31-22-12-5-13-23-31,32-24-14-6-15-25-32)33-26-16-7-17-27-33/h3-27,36H,2,28H2,1H3/b37-35-
InChIKeyBFBRAWRPWFVNFV-OVJIMOTJSA-N
MW596.67 g/mol
LogP5.52
Rot. Bonds11

About (Z)-2-(5-benzyltetrazol-2-yl)-1-ethoxy-3-phenyl-3-triphenylphosphaniumylprop-1-en-1-olate

(Z)-2-(5-benzyltetrazol-2-yl)-1-ethoxy-3-phenyl-3-triphenylphosphaniumylprop-1-en-1-olate (PubChem CID 139234780) has the molecular formula C37H33N4O2P and a molecular weight of 596.67 g/mol. Its IUPAC name is (Z)-2-(5-benzyltetrazol-2-yl)-1-ethoxy-3-phenyl-3-triphenylphosphaniumylprop-1-en-1-olate.

Molecular Properties

Compound Name(Z)-2-(5-benzyltetrazol-2-yl)-1-ethoxy-3-phenyl-3-triphenylphosphaniumylprop-1-en-1-olate
PubChem CID139234780
Molecular FormulaC37H33N4O2P
Molecular Weight596.67 g/mol
Exact Mass596.23
IUPAC Name(Z)-2-(5-benzyltetrazol-2-yl)-1-ethoxy-3-phenyl-3-triphenylphosphaniumylprop-1-en-1-olate
SMILESCCO/C([O-])=C(/C(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)n1nnc(Cc2ccccc2)n1
InChIInChI=1S/C37H33N4O2P/c1-2-43-37(42)35(41-39-34(38-40-41)28-29-18-8-3-9-19-29)36(30-20-10-4-11-21-30)44(31-22-12-5-13-23-31,32-24-14-6-15-25-32)33-26-16-7-17-27-33/h3-27,36H,2,28H2,1H3/b37-35-
InChIKeyBFBRAWRPWFVNFV-OVJIMOTJSA-N
XLogP5.52
TPSA75.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.67
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(5-benzyltetrazol-2-yl)-1-ethoxy-3-phenyl-3-triphenylphosphaniumylprop-1-en-1-olate?
The IUPAC name of (Z)-2-(5-benzyltetrazol-2-yl)-1-ethoxy-3-phenyl-3-triphenylphosphaniumylprop-1-en-1-olate (CID 139234780) is (Z)-2-(5-benzyltetrazol-2-yl)-1-ethoxy-3-phenyl-3-triphenylphosphaniumylprop-1-en-1-olate.
What is the SMILES notation for (Z)-2-(5-benzyltetrazol-2-yl)-1-ethoxy-3-phenyl-3-triphenylphosphaniumylprop-1-en-1-olate?
The canonical SMILES for (Z)-2-(5-benzyltetrazol-2-yl)-1-ethoxy-3-phenyl-3-triphenylphosphaniumylprop-1-en-1-olate is CCO/C([O-])=C(/C(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)n1nnc(Cc2ccccc2)n1.
What is the InChIKey of (Z)-2-(5-benzyltetrazol-2-yl)-1-ethoxy-3-phenyl-3-triphenylphosphaniumylprop-1-en-1-olate?
The InChIKey is BFBRAWRPWFVNFV-OVJIMOTJSA-N. The full InChI is InChI=1S/C37H33N4O2P/c1-2-43-37(42)35(41-39-34(38-40-41)28-29-18-8-3-9-19-29)36(30-20-10-4-11-21-30)44(31-22-12-5-13-23-31,32-24-14-6-15-25-32)33-26-16-7-17-27-33/h3-27,36H,2,28H2,1H3/b37-35-.
What are the key properties of (Z)-2-(5-benzyltetrazol-2-yl)-1-ethoxy-3-phenyl-3-triphenylphosphaniumylprop-1-en-1-olate?
(Z)-2-(5-benzyltetrazol-2-yl)-1-ethoxy-3-phenyl-3-triphenylphosphaniumylprop-1-en-1-olate has a molecular weight of 596.67 g/mol, XLogP of 5.52, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(5-benzyltetrazol-2-yl)-1-ethoxy-3-phenyl-3-triphenylphosphaniumylprop-1-en-1-olate is sourced from PubChem (CID 139234780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).