[5-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenoxy]-hydroxy-oxophosphanium

C18H20F2O7P+ — CID 174981748

IUPAC[5-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenoxy]-hydroxy-oxophosphanium
SMILESCOc1ccc(CC(F)(F)c2cc(OC)c(OC)c(OC)c2)cc1O[P+](=O)O
InChIInChI=1S/C18H19F2O7P/c1-23-13-6-5-11(7-14(13)27-28(21)22)10-18(19,20)12-8-15(24-2)17(26-4)16(9-12)25-3/h5-9H,10H2,1-4H3/p+1
InChIKeyUBUFEEJCTYSTNR-UHFFFAOYSA-O
MW417.32 g/mol
LogP4.08
Rot. Bonds9

About [5-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenoxy]-hydroxy-oxophosphanium

[5-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenoxy]-hydroxy-oxophosphanium (PubChem CID 174981748) has the molecular formula C18H20F2O7P+ and a molecular weight of 417.32 g/mol. Its IUPAC name is [5-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenoxy]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[5-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenoxy]-hydroxy-oxophosphanium
PubChem CID174981748
Molecular FormulaC18H20F2O7P+
Molecular Weight417.32 g/mol
Exact Mass417.09
IUPAC Name[5-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenoxy]-hydroxy-oxophosphanium
SMILESCOc1ccc(CC(F)(F)c2cc(OC)c(OC)c(OC)c2)cc1O[P+](=O)O
InChIInChI=1S/C18H19F2O7P/c1-23-13-6-5-11(7-14(13)27-28(21)22)10-18(19,20)12-8-15(24-2)17(26-4)16(9-12)25-3/h5-9H,10H2,1-4H3/p+1
InChIKeyUBUFEEJCTYSTNR-UHFFFAOYSA-O
XLogP4.08
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.32
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenoxy]-hydroxy-oxophosphanium?
The IUPAC name of [5-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenoxy]-hydroxy-oxophosphanium (CID 174981748) is [5-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenoxy]-hydroxy-oxophosphanium.
What is the SMILES notation for [5-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenoxy]-hydroxy-oxophosphanium?
The canonical SMILES for [5-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenoxy]-hydroxy-oxophosphanium is COc1ccc(CC(F)(F)c2cc(OC)c(OC)c(OC)c2)cc1O[P+](=O)O.
What is the InChIKey of [5-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenoxy]-hydroxy-oxophosphanium?
The InChIKey is UBUFEEJCTYSTNR-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19F2O7P/c1-23-13-6-5-11(7-14(13)27-28(21)22)10-18(19,20)12-8-15(24-2)17(26-4)16(9-12)25-3/h5-9H,10H2,1-4H3/p+1.
What are the key properties of [5-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenoxy]-hydroxy-oxophosphanium?
[5-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenoxy]-hydroxy-oxophosphanium has a molecular weight of 417.32 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenoxy]-hydroxy-oxophosphanium is sourced from PubChem (CID 174981748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).