tributyl-[(1Z,3E)-1,4-dibenzoyloxy-1,4-diphenylbuta-1,3-dien-2-yl]phosphanium chloride

C42H48ClO4P — CID 53349619

IUPACtributyl-[(1Z,3E)-1,4-dibenzoyloxy-1,4-diphenylbuta-1,3-dien-2-yl]phosphanium chloride
SMILESCCCC[P+](CCCC)(CCCC)C(/C=C(/OC(=O)c1ccccc1)c1ccccc1)=C(\OC(=O)c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C42H48O4P.ClH/c1-4-7-30-47(31-8-5-2,32-9-6-3)39(40(35-24-16-11-17-25-35)46-42(44)37-28-20-13-21-29-37)33-38(34-22-14-10-15-23-34)45-41(43)36-26-18-12-19-27-36;/h10-29,33H,4-9,30-32H2,1-3H3;1H/q+1;/p-1/b38-33+,40-39-;
InChIKeyYDGORZBCSADTIA-MYFJWISKSA-M
MW683.27 g/mol
LogP8.53
Rot. Bonds17

About tributyl-[(1Z,3E)-1,4-dibenzoyloxy-1,4-diphenylbuta-1,3-dien-2-yl]phosphanium chloride

tributyl-[(1Z,3E)-1,4-dibenzoyloxy-1,4-diphenylbuta-1,3-dien-2-yl]phosphanium chloride (PubChem CID 53349619) has the molecular formula C42H48ClO4P and a molecular weight of 683.27 g/mol. Its IUPAC name is tributyl-[(1Z,3E)-1,4-dibenzoyloxy-1,4-diphenylbuta-1,3-dien-2-yl]phosphanium chloride.

Molecular Properties

Compound Nametributyl-[(1Z,3E)-1,4-dibenzoyloxy-1,4-diphenylbuta-1,3-dien-2-yl]phosphanium chloride
PubChem CID53349619
Molecular FormulaC42H48ClO4P
Molecular Weight683.27 g/mol
Exact Mass682.30
IUPAC Nametributyl-[(1Z,3E)-1,4-dibenzoyloxy-1,4-diphenylbuta-1,3-dien-2-yl]phosphanium chloride
SMILESCCCC[P+](CCCC)(CCCC)C(/C=C(/OC(=O)c1ccccc1)c1ccccc1)=C(\OC(=O)c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C42H48O4P.ClH/c1-4-7-30-47(31-8-5-2,32-9-6-3)39(40(35-24-16-11-17-25-35)46-42(44)37-28-20-13-21-29-37)33-38(34-22-14-10-15-23-34)45-41(43)36-26-18-12-19-27-36;/h10-29,33H,4-9,30-32H2,1-3H3;1H/q+1;/p-1/b38-33+,40-39-;
InChIKeyYDGORZBCSADTIA-MYFJWISKSA-M
XLogP8.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.27
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-3-benzoyloxy-1-ethoxy-3-phenylprop-2-enylidene]chromium
CID 11038038
[(Z,1S)-3-benzoyloxy-1-(2-benzoyloxyphenyl)-3-phenylprop-2-enyl]-tributylphosphanium
CID 139182674
[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate
CID 71254436
non-1-en-2-yl benzoate
CID 18421349
2-(benzoyloxymethyl)heptyl benzoate
CID 66728228
N-[2-(chloromethyl)hexyl]benzamide
CID 158045378
octanoyl benzoate
CID 15556056
hexadecanoyl benzoate
CID 57040691
2-aminodecyl benzoate
CID 141308993
benzoic acid;2-ethylhexyl benzoate
CID 90214866
[(3E)-nona-1,3-dien-2-yl] benzoate
CID 101413594
methyl benzoate;pentane
CID 142510193

Frequently Asked Questions

What is the IUPAC name of tributyl-[(1Z,3E)-1,4-dibenzoyloxy-1,4-diphenylbuta-1,3-dien-2-yl]phosphanium chloride?
The IUPAC name of tributyl-[(1Z,3E)-1,4-dibenzoyloxy-1,4-diphenylbuta-1,3-dien-2-yl]phosphanium chloride (CID 53349619) is tributyl-[(1Z,3E)-1,4-dibenzoyloxy-1,4-diphenylbuta-1,3-dien-2-yl]phosphanium chloride.
What is the SMILES notation for tributyl-[(1Z,3E)-1,4-dibenzoyloxy-1,4-diphenylbuta-1,3-dien-2-yl]phosphanium chloride?
The canonical SMILES for tributyl-[(1Z,3E)-1,4-dibenzoyloxy-1,4-diphenylbuta-1,3-dien-2-yl]phosphanium chloride is CCCC[P+](CCCC)(CCCC)C(/C=C(/OC(=O)c1ccccc1)c1ccccc1)=C(\OC(=O)c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of tributyl-[(1Z,3E)-1,4-dibenzoyloxy-1,4-diphenylbuta-1,3-dien-2-yl]phosphanium chloride?
The InChIKey is YDGORZBCSADTIA-MYFJWISKSA-M. The full InChI is InChI=1S/C42H48O4P.ClH/c1-4-7-30-47(31-8-5-2,32-9-6-3)39(40(35-24-16-11-17-25-35)46-42(44)37-28-20-13-21-29-37)33-38(34-22-14-10-15-23-34)45-41(43)36-26-18-12-19-27-36;/h10-29,33H,4-9,30-32H2,1-3H3;1H/q+1;/p-1/b38-33+,40-39-;.
What are the key properties of tributyl-[(1Z,3E)-1,4-dibenzoyloxy-1,4-diphenylbuta-1,3-dien-2-yl]phosphanium chloride?
tributyl-[(1Z,3E)-1,4-dibenzoyloxy-1,4-diphenylbuta-1,3-dien-2-yl]phosphanium chloride has a molecular weight of 683.27 g/mol, XLogP of 8.53, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[(1Z,3E)-1,4-dibenzoyloxy-1,4-diphenylbuta-1,3-dien-2-yl]phosphanium chloride is sourced from PubChem (CID 53349619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).