4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-ethoxyphenol

C15H11Cl6N3O2 — CID 136660167

IUPAC4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-ethoxyphenol
SMILESCCOc1cc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)ccc1O
InChIInChI=1S/C15H11Cl6N3O2/c1-2-26-10-7-8(3-5-9(10)25)4-6-11-22-12(14(16,17)18)24-13(23-11)15(19,20)21/h3-7,25H,2H2,1H3
InChIKeyXTFSIXOVKXRBDR-UHFFFAOYSA-N
MW477.99 g/mol
LogP5.80
Rot. Bonds4

About 4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-ethoxyphenol

4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-ethoxyphenol (PubChem CID 136660167) has the molecular formula C15H11Cl6N3O2 and a molecular weight of 477.99 g/mol. Its IUPAC name is 4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-ethoxyphenol.

Molecular Properties

Compound Name4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-ethoxyphenol
PubChem CID136660167
Molecular FormulaC15H11Cl6N3O2
Molecular Weight477.99 g/mol
Exact Mass474.90
IUPAC Name4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-ethoxyphenol
SMILESCCOc1cc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)ccc1O
InChIInChI=1S/C15H11Cl6N3O2/c1-2-26-10-7-8(3-5-9(10)25)4-6-11-22-12(14(16,17)18)24-13(23-11)15(19,20)21/h3-7,25H,2H2,1H3
InChIKeyXTFSIXOVKXRBDR-UHFFFAOYSA-N
XLogP5.80
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.99
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-ethoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 162222354
(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enal
CID 82362855
4-(2,2-dichloroethenyl)-2-ethoxyphenol
CID 87569986
2-ethoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol
CID 6489963
4-[(E)-3-aminobut-1-enyl]-2-ethoxyphenol
CID 103091555
3-ethoxy-4-hydroxybenzaldehyde;formic acid
CID 175904717
2-ethoxy-4-[(Z)-hydroxyiminomethyl]phenol
CID 135832909
4-deca-1,7-dienyl-2-ethoxyphenol
CID 172611463
2-ethoxy-4-[2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]phenol
CID 166173179
1-(3-ethoxy-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67010274
4-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 135620435
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 82185212

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-ethoxyphenol?
The IUPAC name of 4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-ethoxyphenol (CID 136660167) is 4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-ethoxyphenol.
What is the SMILES notation for 4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-ethoxyphenol?
The canonical SMILES for 4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-ethoxyphenol is CCOc1cc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)ccc1O.
What is the InChIKey of 4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-ethoxyphenol?
The InChIKey is XTFSIXOVKXRBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl6N3O2/c1-2-26-10-7-8(3-5-9(10)25)4-6-11-22-12(14(16,17)18)24-13(23-11)15(19,20)21/h3-7,25H,2H2,1H3.
What are the key properties of 4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-ethoxyphenol?
4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-ethoxyphenol has a molecular weight of 477.99 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-ethoxyphenol is sourced from PubChem (CID 136660167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).