2-ethyl-6-[[2-hydroxy-5-methanidyl-3-(propoxymethyl)phenyl]methyl]-4-methanidylphenol;bis(yttrium)

C21H26O3Y2-2 — CID 59663900

IUPAC2-ethyl-6-[[2-hydroxy-5-methanidyl-3-(propoxymethyl)phenyl]methyl]-4-methanidylphenol;bis(yttrium)
SMILES[CH2-]c1cc(CC)c(O)c(Cc2cc([CH2-])cc(COCCC)c2O)c1.[Y].[Y]
InChIInChI=1S/C21H26O3.2Y/c1-5-7-24-13-19-11-15(4)10-18(21(19)23)12-17-9-14(3)8-16(6-2)20(17)22;;/h8-11,22-23H,3-7,12-13H2,1-2H3;;/q-2;;
InChIKeyWWCSDFMONKWDEM-UHFFFAOYSA-N
MW504.25 g/mol
LogP4.54
Rot. Bonds7

About 2-ethyl-6-[[2-hydroxy-5-methanidyl-3-(propoxymethyl)phenyl]methyl]-4-methanidylphenol;bis(yttrium)

2-ethyl-6-[[2-hydroxy-5-methanidyl-3-(propoxymethyl)phenyl]methyl]-4-methanidylphenol;bis(yttrium) (PubChem CID 59663900) has the molecular formula C21H26O3Y2-2 and a molecular weight of 504.25 g/mol. Its IUPAC name is 2-ethyl-6-[[2-hydroxy-5-methanidyl-3-(propoxymethyl)phenyl]methyl]-4-methanidylphenol;bis(yttrium).

Molecular Properties

Compound Name2-ethyl-6-[[2-hydroxy-5-methanidyl-3-(propoxymethyl)phenyl]methyl]-4-methanidylphenol;bis(yttrium)
PubChem CID59663900
Molecular FormulaC21H26O3Y2-2
Molecular Weight504.25 g/mol
Exact Mass504.00
IUPAC Name2-ethyl-6-[[2-hydroxy-5-methanidyl-3-(propoxymethyl)phenyl]methyl]-4-methanidylphenol;bis(yttrium)
SMILES[CH2-]c1cc(CC)c(O)c(Cc2cc([CH2-])cc(COCCC)c2O)c1.[Y].[Y]
InChIInChI=1S/C21H26O3.2Y/c1-5-7-24-13-19-11-15(4)10-18(21(19)23)12-17-9-14(3)8-16(6-2)20(17)22;;/h8-11,22-23H,3-7,12-13H2,1-2H3;;/q-2;;
InChIKeyWWCSDFMONKWDEM-UHFFFAOYSA-N
XLogP4.54
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.25
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,6-dibromo-4-(propoxymethyl)benzene-1,2-diol
CID 11302222
3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(propoxymethyl)phenyl]methyl]benzene-1,2-diol
CID 53371735
4-chloro-2-[[5-chloro-3-[[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]methyl]-6-ethylphenol
CID 131971930
2-[[2-hydroxy-3-[(2-hydroxy-3,5-dimethylphenyl)methoxymethyl]-5-methylphenyl]methyl]-4,6-dimethylphenol
CID 118528705
4-[1,1-bis[3,5-bis(ethoxymethyl)-4-hydroxyphenyl]ethyl]-2-(ethoxymethyl)-6-ethylphenol
CID 59541081
4-[(3,5-diethyl-4-hydroxyphenyl)methyl]-2,6-diethylphenol
CID 22999667
2-[(3-ethyl-2-hydroxy-5-octylphenyl)methyl]-6-methyl-4-pentylphenol
CID 20741015
3-methyl-4-(propoxymethyl)benzenecarbothioamide
CID 114482242
4-butoxy-2,6-diethylphenol;4-butoxy-2,6-dimethylphenol
CID 175396015
2-ethyl-6-methylbenzene-1,4-diol
CID 11686935
2-ethyl-6-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylphenol
CID 22011679
4-[1-(3,5-diethyl-4-hydroxyphenyl)-2,2-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2,6-diethylphenol
CID 118593438

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[[2-hydroxy-5-methanidyl-3-(propoxymethyl)phenyl]methyl]-4-methanidylphenol;bis(yttrium)?
The IUPAC name of 2-ethyl-6-[[2-hydroxy-5-methanidyl-3-(propoxymethyl)phenyl]methyl]-4-methanidylphenol;bis(yttrium) (CID 59663900) is 2-ethyl-6-[[2-hydroxy-5-methanidyl-3-(propoxymethyl)phenyl]methyl]-4-methanidylphenol;bis(yttrium).
What is the SMILES notation for 2-ethyl-6-[[2-hydroxy-5-methanidyl-3-(propoxymethyl)phenyl]methyl]-4-methanidylphenol;bis(yttrium)?
The canonical SMILES for 2-ethyl-6-[[2-hydroxy-5-methanidyl-3-(propoxymethyl)phenyl]methyl]-4-methanidylphenol;bis(yttrium) is [CH2-]c1cc(CC)c(O)c(Cc2cc([CH2-])cc(COCCC)c2O)c1.[Y].[Y].
What is the InChIKey of 2-ethyl-6-[[2-hydroxy-5-methanidyl-3-(propoxymethyl)phenyl]methyl]-4-methanidylphenol;bis(yttrium)?
The InChIKey is WWCSDFMONKWDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3.2Y/c1-5-7-24-13-19-11-15(4)10-18(21(19)23)12-17-9-14(3)8-16(6-2)20(17)22;;/h8-11,22-23H,3-7,12-13H2,1-2H3;;/q-2;;.
What are the key properties of 2-ethyl-6-[[2-hydroxy-5-methanidyl-3-(propoxymethyl)phenyl]methyl]-4-methanidylphenol;bis(yttrium)?
2-ethyl-6-[[2-hydroxy-5-methanidyl-3-(propoxymethyl)phenyl]methyl]-4-methanidylphenol;bis(yttrium) has a molecular weight of 504.25 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[[2-hydroxy-5-methanidyl-3-(propoxymethyl)phenyl]methyl]-4-methanidylphenol;bis(yttrium) is sourced from PubChem (CID 59663900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).