5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;2,3,4,5,6-pentachlorophenol;phosphane

C25H34Cl5O6P — CID 88711288

IUPAC5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;2,3,4,5,6-pentachlorophenol;phosphane
SMILESCCCCOCCOCCOCc1cc2c(cc1CCC)OCO2.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.P
InChIInChI=1S/C19H30O5.C6HCl5O.H3P/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2;7-1-2(8)4(10)6(12)5(11)3(1)9;/h12-13H,3-11,14-15H2,1-2H3;12H;1H3
InChIKeyVSZHIZFJCHADIO-UHFFFAOYSA-N
MW638.78 g/mol
LogP8.44
Rot. Bonds13

About 5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;2,3,4,5,6-pentachlorophenol;phosphane

5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;2,3,4,5,6-pentachlorophenol;phosphane (PubChem CID 88711288) has the molecular formula C25H34Cl5O6P and a molecular weight of 638.78 g/mol. Its IUPAC name is 5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;2,3,4,5,6-pentachlorophenol;phosphane.

Molecular Properties

Compound Name5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;2,3,4,5,6-pentachlorophenol;phosphane
PubChem CID88711288
Molecular FormulaC25H34Cl5O6P
Molecular Weight638.78 g/mol
Exact Mass636.05
IUPAC Name5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;2,3,4,5,6-pentachlorophenol;phosphane
SMILESCCCCOCCOCCOCc1cc2c(cc1CCC)OCO2.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.P
InChIInChI=1S/C19H30O5.C6HCl5O.H3P/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2;7-1-2(8)4(10)6(12)5(11)3(1)9;/h12-13H,3-11,14-15H2,1-2H3;12H;1H3
InChIKeyVSZHIZFJCHADIO-UHFFFAOYSA-N
XLogP8.44
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.78
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;ethanol
CID 68583308
5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;niobium
CID 87087523
5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;tungsten
CID 87115513
lithium;5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;hydride
CID 172997576
magnesium;5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;hydride;hydrochloride
CID 173191219
magnesium;butane;5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;ethane
CID 87330887
CID 87241923
CID 87241923
CID 88614364
CID 88614364
5-(propoxymethyl)-6-propyl-1,3-benzodioxole
CID 91665385
5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 131714245
7-(2-butoxyethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260155
4-[2-(2-butoxyethoxy)ethoxymethyl]-5-octylbenzene-1,2-diol
CID 135213419

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;2,3,4,5,6-pentachlorophenol;phosphane?
The IUPAC name of 5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;2,3,4,5,6-pentachlorophenol;phosphane (CID 88711288) is 5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;2,3,4,5,6-pentachlorophenol;phosphane.
What is the SMILES notation for 5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;2,3,4,5,6-pentachlorophenol;phosphane?
The canonical SMILES for 5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;2,3,4,5,6-pentachlorophenol;phosphane is CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.P.
What is the InChIKey of 5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;2,3,4,5,6-pentachlorophenol;phosphane?
The InChIKey is VSZHIZFJCHADIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5.C6HCl5O.H3P/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2;7-1-2(8)4(10)6(12)5(11)3(1)9;/h12-13H,3-11,14-15H2,1-2H3;12H;1H3.
What are the key properties of 5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;2,3,4,5,6-pentachlorophenol;phosphane?
5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;2,3,4,5,6-pentachlorophenol;phosphane has a molecular weight of 638.78 g/mol, XLogP of 8.44, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;2,3,4,5,6-pentachlorophenol;phosphane is sourced from PubChem (CID 88711288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).