[2-amino-4-[4-[3-(2,3-dihydro-1-benzofuran-5-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium

C23H28F3NO5P+ — CID 172997087

IUPAC[2-amino-4-[4-[3-(2,3-dihydro-1-benzofuran-5-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium
SMILESNC(CO)(CCc1ccc(OCCCc2ccc3c(c2)CCO3)c(C(F)(F)F)c1)CO[PH+]=O
InChIInChI=1S/C23H28F3NO5P/c24-23(25,26)19-13-17(7-9-22(27,14-28)15-32-33-29)4-6-21(19)30-10-1-2-16-3-5-20-18(12-16)8-11-31-20/h3-6,12-13,28,33H,1-2,7-11,14-15,27H2/q+1
InChIKeyMVXAOFNNPGAEIZ-UHFFFAOYSA-N
MW486.45 g/mol
LogP4.23
Rot. Bonds12

About [2-amino-4-[4-[3-(2,3-dihydro-1-benzofuran-5-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium

[2-amino-4-[4-[3-(2,3-dihydro-1-benzofuran-5-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium (PubChem CID 172997087) has the molecular formula C23H28F3NO5P+ and a molecular weight of 486.45 g/mol. Its IUPAC name is [2-amino-4-[4-[3-(2,3-dihydro-1-benzofuran-5-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium.

Molecular Properties

Compound Name[2-amino-4-[4-[3-(2,3-dihydro-1-benzofuran-5-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium
PubChem CID172997087
Molecular FormulaC23H28F3NO5P+
Molecular Weight486.45 g/mol
Exact Mass486.17
IUPAC Name[2-amino-4-[4-[3-(2,3-dihydro-1-benzofuran-5-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium
SMILESNC(CO)(CCc1ccc(OCCCc2ccc3c(c2)CCO3)c(C(F)(F)F)c1)CO[PH+]=O
InChIInChI=1S/C23H28F3NO5P/c24-23(25,26)19-13-17(7-9-22(27,14-28)15-32-33-29)4-6-21(19)30-10-1-2-16-3-5-20-18(12-16)8-11-31-20/h3-6,12-13,28,33H,1-2,7-11,14-15,27H2/q+1
InChIKeyMVXAOFNNPGAEIZ-UHFFFAOYSA-N
XLogP4.23
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-2-(hydroxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butoxy]-oxophosphanium
CID 172996989
[2-amino-2-(hydroxymethyl)-4-[4-(2-naphthalen-2-ylethoxy)-3-(trifluoromethyl)phenyl]butoxy]-oxophosphanium
CID 172997113
2-amino-4-[4-[3-(3,4-dimethoxyphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol
CID 66593861
2-amino-2-[2-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 86761514
2-amino-2-[2-[4-[3-(4-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 59407719
2-amino-2-(phosphorosooxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol
CID 87064464
2-amino-2-[2-[4-[3-(4-methylsulfonylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 59407573
2-amino-2-[2-[4-(6-fluorohexoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 70963737
4-[3-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-(trifluoromethyl)phenoxy]propyl]benzonitrile
CID 59407897
[2-amino-4-[4-[3-(3-bromophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 59407845
(2R)-2-amino-2-methyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propoxy]phenyl]butan-1-ol
CID 162545096
2-amino-2-[2-[4-[3-(4-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 66594024

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[4-[3-(2,3-dihydro-1-benzofuran-5-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium?
The IUPAC name of [2-amino-4-[4-[3-(2,3-dihydro-1-benzofuran-5-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium (CID 172997087) is [2-amino-4-[4-[3-(2,3-dihydro-1-benzofuran-5-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium.
What is the SMILES notation for [2-amino-4-[4-[3-(2,3-dihydro-1-benzofuran-5-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium?
The canonical SMILES for [2-amino-4-[4-[3-(2,3-dihydro-1-benzofuran-5-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium is NC(CO)(CCc1ccc(OCCCc2ccc3c(c2)CCO3)c(C(F)(F)F)c1)CO[PH+]=O.
What is the InChIKey of [2-amino-4-[4-[3-(2,3-dihydro-1-benzofuran-5-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium?
The InChIKey is MVXAOFNNPGAEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3NO5P/c24-23(25,26)19-13-17(7-9-22(27,14-28)15-32-33-29)4-6-21(19)30-10-1-2-16-3-5-20-18(12-16)8-11-31-20/h3-6,12-13,28,33H,1-2,7-11,14-15,27H2/q+1.
What are the key properties of [2-amino-4-[4-[3-(2,3-dihydro-1-benzofuran-5-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium?
[2-amino-4-[4-[3-(2,3-dihydro-1-benzofuran-5-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium has a molecular weight of 486.45 g/mol, XLogP of 4.23, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[4-[3-(2,3-dihydro-1-benzofuran-5-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium is sourced from PubChem (CID 172997087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).