[(Z,1S)-3-benzoyloxy-1-(2-benzoyloxyphenyl)-3-phenylprop-2-enyl]-tributylphosphanium

C41H48O4P+ — CID 139182674

IUPAC[(Z,1S)-3-benzoyloxy-1-(2-benzoyloxyphenyl)-3-phenylprop-2-enyl]-tributylphosphanium
SMILESCCCC[P+](CCCC)(CCCC)[C@@H](/C=C(\OC(=O)c1ccccc1)c1ccccc1)c1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C41H48O4P/c1-4-7-29-46(30-8-5-2,31-9-6-3)39(36-27-19-20-28-37(36)44-40(42)34-23-15-11-16-24-34)32-38(33-21-13-10-14-22-33)45-41(43)35-25-17-12-18-26-35/h10-28,32,39H,4-9,29-31H2,1-3H3/q+1/b38-32-/t39-/m0/s1
InChIKeyGPWZDIIGFOZFCH-GFKQGHIMSA-N
MW635.81 g/mol
LogP11.26
Rot. Bonds17

About [(Z,1S)-3-benzoyloxy-1-(2-benzoyloxyphenyl)-3-phenylprop-2-enyl]-tributylphosphanium

[(Z,1S)-3-benzoyloxy-1-(2-benzoyloxyphenyl)-3-phenylprop-2-enyl]-tributylphosphanium (PubChem CID 139182674) has the molecular formula C41H48O4P+ and a molecular weight of 635.81 g/mol. Its IUPAC name is [(Z,1S)-3-benzoyloxy-1-(2-benzoyloxyphenyl)-3-phenylprop-2-enyl]-tributylphosphanium.

Molecular Properties

Compound Name[(Z,1S)-3-benzoyloxy-1-(2-benzoyloxyphenyl)-3-phenylprop-2-enyl]-tributylphosphanium
PubChem CID139182674
Molecular FormulaC41H48O4P+
Molecular Weight635.81 g/mol
Exact Mass635.33
IUPAC Name[(Z,1S)-3-benzoyloxy-1-(2-benzoyloxyphenyl)-3-phenylprop-2-enyl]-tributylphosphanium
SMILESCCCC[P+](CCCC)(CCCC)[C@@H](/C=C(\OC(=O)c1ccccc1)c1ccccc1)c1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C41H48O4P/c1-4-7-29-46(30-8-5-2,31-9-6-3)39(36-27-19-20-28-37(36)44-40(42)34-23-15-11-16-24-34)32-38(33-21-13-10-14-22-33)45-41(43)35-25-17-12-18-26-35/h10-28,32,39H,4-9,29-31H2,1-3H3/q+1/b38-32-/t39-/m0/s1
InChIKeyGPWZDIIGFOZFCH-GFKQGHIMSA-N
XLogP11.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.81
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z,1S)-3-benzoyloxy-1-(2-benzoyloxyphenyl)-3-phenylprop-2-enyl]-tributylphosphanium?
The IUPAC name of [(Z,1S)-3-benzoyloxy-1-(2-benzoyloxyphenyl)-3-phenylprop-2-enyl]-tributylphosphanium (CID 139182674) is [(Z,1S)-3-benzoyloxy-1-(2-benzoyloxyphenyl)-3-phenylprop-2-enyl]-tributylphosphanium.
What is the SMILES notation for [(Z,1S)-3-benzoyloxy-1-(2-benzoyloxyphenyl)-3-phenylprop-2-enyl]-tributylphosphanium?
The canonical SMILES for [(Z,1S)-3-benzoyloxy-1-(2-benzoyloxyphenyl)-3-phenylprop-2-enyl]-tributylphosphanium is CCCC[P+](CCCC)(CCCC)[C@@H](/C=C(\OC(=O)c1ccccc1)c1ccccc1)c1ccccc1OC(=O)c1ccccc1.
What is the InChIKey of [(Z,1S)-3-benzoyloxy-1-(2-benzoyloxyphenyl)-3-phenylprop-2-enyl]-tributylphosphanium?
The InChIKey is GPWZDIIGFOZFCH-GFKQGHIMSA-N. The full InChI is InChI=1S/C41H48O4P/c1-4-7-29-46(30-8-5-2,31-9-6-3)39(36-27-19-20-28-37(36)44-40(42)34-23-15-11-16-24-34)32-38(33-21-13-10-14-22-33)45-41(43)35-25-17-12-18-26-35/h10-28,32,39H,4-9,29-31H2,1-3H3/q+1/b38-32-/t39-/m0/s1.
What are the key properties of [(Z,1S)-3-benzoyloxy-1-(2-benzoyloxyphenyl)-3-phenylprop-2-enyl]-tributylphosphanium?
[(Z,1S)-3-benzoyloxy-1-(2-benzoyloxyphenyl)-3-phenylprop-2-enyl]-tributylphosphanium has a molecular weight of 635.81 g/mol, XLogP of 11.26, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,1S)-3-benzoyloxy-1-(2-benzoyloxyphenyl)-3-phenylprop-2-enyl]-tributylphosphanium is sourced from PubChem (CID 139182674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).