[4-[4-(4-chlorophenyl)-6-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] prop-2-enoate

C26H20ClN3O3 — CID 146706873

IUPAC[4-[4-(4-chlorophenyl)-6-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2nc(-c3ccc(Cl)cc3)nc(-c3ccc(C)cc3C)n2)c(O)c1
InChIInChI=1S/C26H20ClN3O3/c1-4-23(32)33-19-10-12-21(22(31)14-19)26-29-24(17-6-8-18(27)9-7-17)28-25(30-26)20-11-5-15(2)13-16(20)3/h4-14,31H,1H2,2-3H3
InChIKeyQYRDEANJMNJSJF-UHFFFAOYSA-N
MW457.92 g/mol
LogP5.94
Rot. Bonds5

About [4-[4-(4-chlorophenyl)-6-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] prop-2-enoate

[4-[4-(4-chlorophenyl)-6-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] prop-2-enoate (PubChem CID 146706873) has the molecular formula C26H20ClN3O3 and a molecular weight of 457.92 g/mol. Its IUPAC name is [4-[4-(4-chlorophenyl)-6-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[4-(4-chlorophenyl)-6-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] prop-2-enoate
PubChem CID146706873
Molecular FormulaC26H20ClN3O3
Molecular Weight457.92 g/mol
Exact Mass457.12
IUPAC Name[4-[4-(4-chlorophenyl)-6-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2nc(-c3ccc(Cl)cc3)nc(-c3ccc(C)cc3C)n2)c(O)c1
InChIInChI=1S/C26H20ClN3O3/c1-4-23(32)33-19-10-12-21(22(31)14-19)26-29-24(17-6-8-18(27)9-7-17)28-25(30-26)20-11-5-15(2)13-16(20)3/h4-14,31H,1H2,2-3H3
InChIKeyQYRDEANJMNJSJF-UHFFFAOYSA-N
XLogP5.94
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.92
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-chlorophenyl)-6-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] prop-2-enoate?
The IUPAC name of [4-[4-(4-chlorophenyl)-6-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] prop-2-enoate (CID 146706873) is [4-[4-(4-chlorophenyl)-6-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] prop-2-enoate.
What is the SMILES notation for [4-[4-(4-chlorophenyl)-6-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] prop-2-enoate?
The canonical SMILES for [4-[4-(4-chlorophenyl)-6-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] prop-2-enoate is C=CC(=O)Oc1ccc(-c2nc(-c3ccc(Cl)cc3)nc(-c3ccc(C)cc3C)n2)c(O)c1.
What is the InChIKey of [4-[4-(4-chlorophenyl)-6-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] prop-2-enoate?
The InChIKey is QYRDEANJMNJSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O3/c1-4-23(32)33-19-10-12-21(22(31)14-19)26-29-24(17-6-8-18(27)9-7-17)28-25(30-26)20-11-5-15(2)13-16(20)3/h4-14,31H,1H2,2-3H3.
What are the key properties of [4-[4-(4-chlorophenyl)-6-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] prop-2-enoate?
[4-[4-(4-chlorophenyl)-6-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] prop-2-enoate has a molecular weight of 457.92 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-chlorophenyl)-6-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] prop-2-enoate is sourced from PubChem (CID 146706873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).