6-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]phenoxy]hexyl-triphenylphosphanium bromide

C41H40BrO4P — CID 146077793

IUPAC6-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]phenoxy]hexyl-triphenylphosphanium bromide
SMILESO=C(/C=C\c1ccc(OCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1ccc2c(c1)OCCO2.[Br-]
InChIInChI=1S/C41H40O4P.BrH/c42-39(34-23-27-40-41(32-34)45-30-29-44-40)26-22-33-20-24-35(25-21-33)43-28-12-1-2-13-31-46(36-14-6-3-7-15-36,37-16-8-4-9-17-37)38-18-10-5-11-19-38;/h3-11,14-27,32H,1-2,12-13,28-31H2;1H/q+1;/p-1/b26-22-;
InChIKeyHRUJEGSNVOTDCW-ZRZFDMQESA-M
MW707.64 g/mol
LogP5.29
Rot. Bonds14

About 6-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]phenoxy]hexyl-triphenylphosphanium bromide

6-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]phenoxy]hexyl-triphenylphosphanium bromide (PubChem CID 146077793) has the molecular formula C41H40BrO4P and a molecular weight of 707.64 g/mol. Its IUPAC name is 6-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]phenoxy]hexyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name6-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]phenoxy]hexyl-triphenylphosphanium bromide
PubChem CID146077793
Molecular FormulaC41H40BrO4P
Molecular Weight707.64 g/mol
Exact Mass706.18
IUPAC Name6-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]phenoxy]hexyl-triphenylphosphanium bromide
SMILESO=C(/C=C\c1ccc(OCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1ccc2c(c1)OCCO2.[Br-]
InChIInChI=1S/C41H40O4P.BrH/c42-39(34-23-27-40-41(32-34)45-30-29-44-40)26-22-33-20-24-35(25-21-33)43-28-12-1-2-13-31-46(36-14-6-3-7-15-36,37-16-8-4-9-17-37)38-18-10-5-11-19-38;/h3-11,14-27,32H,1-2,12-13,28-31H2;1H/q+1;/p-1/b26-22-;
InChIKeyHRUJEGSNVOTDCW-ZRZFDMQESA-M
XLogP5.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.64
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

6-[4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]hexyl-triphenylphosphanium
CID 171151855
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-butoxyphenyl)prop-2-en-1-one
CID 17370249
(E)-1-(2,3,4,5,6,7-hexahydro-1,8-benzodioxecin-10-yl)-3-phenylprop-2-en-1-one
CID 6025416
3-[4-[(1E,6E)-3,5-dioxo-7-[4-(3-triphenylphosphaniumylpropoxy)phenyl]hepta-1,6-dienyl]phenoxy]propyl-triphenylphosphanium
CID 121296324
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 7706455
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
(E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
CID 8831884
4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium
CID 44589590
4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide
CID 44589591
4-(4-formylphenoxy)butyl-triphenylphosphanium bromide
CID 159011152
(E)-3-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one
CID 6248752
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 4552324

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]phenoxy]hexyl-triphenylphosphanium bromide?
The IUPAC name of 6-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]phenoxy]hexyl-triphenylphosphanium bromide (CID 146077793) is 6-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]phenoxy]hexyl-triphenylphosphanium bromide.
What is the SMILES notation for 6-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]phenoxy]hexyl-triphenylphosphanium bromide?
The canonical SMILES for 6-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]phenoxy]hexyl-triphenylphosphanium bromide is O=C(/C=C\c1ccc(OCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1ccc2c(c1)OCCO2.[Br-].
What is the InChIKey of 6-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]phenoxy]hexyl-triphenylphosphanium bromide?
The InChIKey is HRUJEGSNVOTDCW-ZRZFDMQESA-M. The full InChI is InChI=1S/C41H40O4P.BrH/c42-39(34-23-27-40-41(32-34)45-30-29-44-40)26-22-33-20-24-35(25-21-33)43-28-12-1-2-13-31-46(36-14-6-3-7-15-36,37-16-8-4-9-17-37)38-18-10-5-11-19-38;/h3-11,14-27,32H,1-2,12-13,28-31H2;1H/q+1;/p-1/b26-22-;.
What are the key properties of 6-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]phenoxy]hexyl-triphenylphosphanium bromide?
6-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]phenoxy]hexyl-triphenylphosphanium bromide has a molecular weight of 707.64 g/mol, XLogP of 5.29, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]phenoxy]hexyl-triphenylphosphanium bromide is sourced from PubChem (CID 146077793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).