(E)-2-[4,6-bis[(E)-1-(4-chlorophenyl)-2-hydroxyethenyl]-1,3,5-triazin-2-yl]-2-(4-chlorophenyl)ethenol

C27H18Cl3N3O3 — CID 135877830

IUPAC(E)-2-[4,6-bis[(E)-1-(4-chlorophenyl)-2-hydroxyethenyl]-1,3,5-triazin-2-yl]-2-(4-chlorophenyl)ethenol
SMILESO/C=C(\c1ccc(Cl)cc1)c1nc(/C(=C/O)c2ccc(Cl)cc2)nc(/C(=C/O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C27H18Cl3N3O3/c28-19-7-1-16(2-8-19)22(13-34)25-31-26(23(14-35)17-3-9-20(29)10-4-17)33-27(32-25)24(15-36)18-5-11-21(30)12-6-18/h1-15,34-36H/b22-13+,23-14+,24-15+
InChIKeyAMKOTGIWVOBIIV-ALOUCKEBSA-N
MW538.82 g/mol
LogP7.67
Rot. Bonds6

About (E)-2-[4,6-bis[(E)-1-(4-chlorophenyl)-2-hydroxyethenyl]-1,3,5-triazin-2-yl]-2-(4-chlorophenyl)ethenol

(E)-2-[4,6-bis[(E)-1-(4-chlorophenyl)-2-hydroxyethenyl]-1,3,5-triazin-2-yl]-2-(4-chlorophenyl)ethenol (PubChem CID 135877830) has the molecular formula C27H18Cl3N3O3 and a molecular weight of 538.82 g/mol. Its IUPAC name is (E)-2-[4,6-bis[(E)-1-(4-chlorophenyl)-2-hydroxyethenyl]-1,3,5-triazin-2-yl]-2-(4-chlorophenyl)ethenol.

Molecular Properties

Compound Name(E)-2-[4,6-bis[(E)-1-(4-chlorophenyl)-2-hydroxyethenyl]-1,3,5-triazin-2-yl]-2-(4-chlorophenyl)ethenol
PubChem CID135877830
Molecular FormulaC27H18Cl3N3O3
Molecular Weight538.82 g/mol
Exact Mass537.04
IUPAC Name(E)-2-[4,6-bis[(E)-1-(4-chlorophenyl)-2-hydroxyethenyl]-1,3,5-triazin-2-yl]-2-(4-chlorophenyl)ethenol
SMILESO/C=C(\c1ccc(Cl)cc1)c1nc(/C(=C/O)c2ccc(Cl)cc2)nc(/C(=C/O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C27H18Cl3N3O3/c28-19-7-1-16(2-8-19)22(13-34)25-31-26(23(14-35)17-3-9-20(29)10-4-17)33-27(32-25)24(15-36)18-5-11-21(30)12-6-18/h1-15,34-36H/b22-13+,23-14+,24-15+
InChIKeyAMKOTGIWVOBIIV-ALOUCKEBSA-N
XLogP7.67
TPSA99.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.82
LogP ≤ 57.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

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CID 13114440
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CID 166064052
(E)-1,2-bis(4-chlorophenyl)ethene-1,2-dithiol
CID 101018252
(Z)-2-(4-chlorophenyl)-3-hydroxy-1-phenylprop-2-en-1-one
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CID 66995527

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4,6-bis[(E)-1-(4-chlorophenyl)-2-hydroxyethenyl]-1,3,5-triazin-2-yl]-2-(4-chlorophenyl)ethenol?
The IUPAC name of (E)-2-[4,6-bis[(E)-1-(4-chlorophenyl)-2-hydroxyethenyl]-1,3,5-triazin-2-yl]-2-(4-chlorophenyl)ethenol (CID 135877830) is (E)-2-[4,6-bis[(E)-1-(4-chlorophenyl)-2-hydroxyethenyl]-1,3,5-triazin-2-yl]-2-(4-chlorophenyl)ethenol.
What is the SMILES notation for (E)-2-[4,6-bis[(E)-1-(4-chlorophenyl)-2-hydroxyethenyl]-1,3,5-triazin-2-yl]-2-(4-chlorophenyl)ethenol?
The canonical SMILES for (E)-2-[4,6-bis[(E)-1-(4-chlorophenyl)-2-hydroxyethenyl]-1,3,5-triazin-2-yl]-2-(4-chlorophenyl)ethenol is O/C=C(\c1ccc(Cl)cc1)c1nc(/C(=C/O)c2ccc(Cl)cc2)nc(/C(=C/O)c2ccc(Cl)cc2)n1.
What is the InChIKey of (E)-2-[4,6-bis[(E)-1-(4-chlorophenyl)-2-hydroxyethenyl]-1,3,5-triazin-2-yl]-2-(4-chlorophenyl)ethenol?
The InChIKey is AMKOTGIWVOBIIV-ALOUCKEBSA-N. The full InChI is InChI=1S/C27H18Cl3N3O3/c28-19-7-1-16(2-8-19)22(13-34)25-31-26(23(14-35)17-3-9-20(29)10-4-17)33-27(32-25)24(15-36)18-5-11-21(30)12-6-18/h1-15,34-36H/b22-13+,23-14+,24-15+.
What are the key properties of (E)-2-[4,6-bis[(E)-1-(4-chlorophenyl)-2-hydroxyethenyl]-1,3,5-triazin-2-yl]-2-(4-chlorophenyl)ethenol?
(E)-2-[4,6-bis[(E)-1-(4-chlorophenyl)-2-hydroxyethenyl]-1,3,5-triazin-2-yl]-2-(4-chlorophenyl)ethenol has a molecular weight of 538.82 g/mol, XLogP of 7.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4,6-bis[(E)-1-(4-chlorophenyl)-2-hydroxyethenyl]-1,3,5-triazin-2-yl]-2-(4-chlorophenyl)ethenol is sourced from PubChem (CID 135877830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).