6-[4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]hexyl-triphenylphosphanium

C42H44O5P+ — CID 171151855

IUPAC6-[4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]hexyl-triphenylphosphanium
SMILESCOc1cc(C(=O)C=Cc2ccc(OCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc(OC)c1OC
InChIInChI=1S/C42H44O5P/c1-44-40-31-34(32-41(45-2)42(40)46-3)39(43)28-25-33-23-26-35(27-24-33)47-29-15-4-5-16-30-48(36-17-9-6-10-18-36,37-19-11-7-12-20-37)38-21-13-8-14-22-38/h6-14,17-28,31-32H,4-5,15-16,29-30H2,1-3H3/q+1
InChIKeyXNGWTYXKMUTHTE-UHFFFAOYSA-N
MW659.78 g/mol
LogP8.54
Rot. Bonds17

About 6-[4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]hexyl-triphenylphosphanium

6-[4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]hexyl-triphenylphosphanium (PubChem CID 171151855) has the molecular formula C42H44O5P+ and a molecular weight of 659.78 g/mol. Its IUPAC name is 6-[4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]hexyl-triphenylphosphanium.

Molecular Properties

Compound Name6-[4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]hexyl-triphenylphosphanium
PubChem CID171151855
Molecular FormulaC42H44O5P+
Molecular Weight659.78 g/mol
Exact Mass659.29
IUPAC Name6-[4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]hexyl-triphenylphosphanium
SMILESCOc1cc(C(=O)C=Cc2ccc(OCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc(OC)c1OC
InChIInChI=1S/C42H44O5P/c1-44-40-31-34(32-41(45-2)42(40)46-3)39(43)28-25-33-23-26-35(27-24-33)47-29-15-4-5-16-30-48(36-17-9-6-10-18-36,37-19-11-7-12-20-37)38-21-13-8-14-22-38/h6-14,17-28,31-32H,4-5,15-16,29-30H2,1-3H3/q+1
InChIKeyXNGWTYXKMUTHTE-UHFFFAOYSA-N
XLogP8.54
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.78
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-(4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4796353
(E)-3-(4-ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5379234
6-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]phenoxy]hexyl-triphenylphosphanium bromide
CID 146077793
3-[4-[(1E,6E)-3,5-dioxo-7-[4-(3-triphenylphosphaniumylpropoxy)phenyl]hepta-1,6-dienyl]phenoxy]propyl-triphenylphosphanium
CID 121296324
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium
CID 44589590
3-(6-methoxynaphthalen-2-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4815904
3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4811089
4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide
CID 44589591
3-(4-octadecylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 70379622
methanesulfonate;triphenyl-[8-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]octyl]phosphanium
CID 139388717
methanesulfonate;triphenyl-[10-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]decyl]phosphanium
CID 139388728

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]hexyl-triphenylphosphanium?
The IUPAC name of 6-[4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]hexyl-triphenylphosphanium (CID 171151855) is 6-[4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]hexyl-triphenylphosphanium.
What is the SMILES notation for 6-[4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]hexyl-triphenylphosphanium?
The canonical SMILES for 6-[4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]hexyl-triphenylphosphanium is COc1cc(C(=O)C=Cc2ccc(OCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc(OC)c1OC.
What is the InChIKey of 6-[4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]hexyl-triphenylphosphanium?
The InChIKey is XNGWTYXKMUTHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44O5P/c1-44-40-31-34(32-41(45-2)42(40)46-3)39(43)28-25-33-23-26-35(27-24-33)47-29-15-4-5-16-30-48(36-17-9-6-10-18-36,37-19-11-7-12-20-37)38-21-13-8-14-22-38/h6-14,17-28,31-32H,4-5,15-16,29-30H2,1-3H3/q+1.
What are the key properties of 6-[4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]hexyl-triphenylphosphanium?
6-[4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]hexyl-triphenylphosphanium has a molecular weight of 659.78 g/mol, XLogP of 8.54, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]hexyl-triphenylphosphanium is sourced from PubChem (CID 171151855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).