2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-dihydroxyphenoxy]ethyl benzoate

C30H23N3O5 — CID 137201033

IUPAC2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-dihydroxyphenoxy]ethyl benzoate
SMILESO=C(OCCOc1cc(O)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(O)c1)c1ccccc1
InChIInChI=1S/C30H23N3O5/c34-24-18-23(37-16-17-38-30(36)22-14-8-3-9-15-22)19-25(35)26(24)29-32-27(20-10-4-1-5-11-20)31-28(33-29)21-12-6-2-7-13-21/h1-15,18-19,34-35H,16-17H2
InChIKeyRUURDJJMNPKNQF-UHFFFAOYSA-N
MW505.53 g/mol
LogP5.52
Rot. Bonds8

About 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-dihydroxyphenoxy]ethyl benzoate

2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-dihydroxyphenoxy]ethyl benzoate (PubChem CID 137201033) has the molecular formula C30H23N3O5 and a molecular weight of 505.53 g/mol. Its IUPAC name is 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-dihydroxyphenoxy]ethyl benzoate.

Molecular Properties

Compound Name2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-dihydroxyphenoxy]ethyl benzoate
PubChem CID137201033
Molecular FormulaC30H23N3O5
Molecular Weight505.53 g/mol
Exact Mass505.16
IUPAC Name2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-dihydroxyphenoxy]ethyl benzoate
SMILESO=C(OCCOc1cc(O)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(O)c1)c1ccccc1
InChIInChI=1S/C30H23N3O5/c34-24-18-23(37-16-17-38-30(36)22-14-8-3-9-15-22)19-25(35)26(24)29-32-27(20-10-4-1-5-11-20)31-28(33-29)21-12-6-2-7-13-21/h1-15,18-19,34-35H,16-17H2
InChIKeyRUURDJJMNPKNQF-UHFFFAOYSA-N
XLogP5.52
TPSA114.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.53
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-hydroxyethoxy)benzene-1,3-diol
CID 137230804
bis[2-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]ethyl] dodecanedioate;bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] decanedioate;bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] dodecanedioate;bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] hexanedioate;bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] octanedioate
CID 158563004
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
2-benzoyloxyethyl benzoate;ethene
CID 67969171
[4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate
CID 175261342
bis(2-phenoxyethyl) benzene-1,2-dicarboxylate;bis(2-phenoxyethyl) benzene-1,3-dicarboxylate
CID 167602955
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 175139599
2-phenoxyethyl 3-sulfanylbenzoate
CID 107018511
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
2-(4-bromophenoxy)ethyl 3-(4-hydroxyphenyl)benzoate
CID 2414639
[3,5-bis(3-hydroxypropoxy)phenyl]methyl benzoate
CID 68504536

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-dihydroxyphenoxy]ethyl benzoate?
The IUPAC name of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-dihydroxyphenoxy]ethyl benzoate (CID 137201033) is 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-dihydroxyphenoxy]ethyl benzoate.
What is the SMILES notation for 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-dihydroxyphenoxy]ethyl benzoate?
The canonical SMILES for 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-dihydroxyphenoxy]ethyl benzoate is O=C(OCCOc1cc(O)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(O)c1)c1ccccc1.
What is the InChIKey of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-dihydroxyphenoxy]ethyl benzoate?
The InChIKey is RUURDJJMNPKNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O5/c34-24-18-23(37-16-17-38-30(36)22-14-8-3-9-15-22)19-25(35)26(24)29-32-27(20-10-4-1-5-11-20)31-28(33-29)21-12-6-2-7-13-21/h1-15,18-19,34-35H,16-17H2.
What are the key properties of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-dihydroxyphenoxy]ethyl benzoate?
2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-dihydroxyphenoxy]ethyl benzoate has a molecular weight of 505.53 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-dihydroxyphenoxy]ethyl benzoate is sourced from PubChem (CID 137201033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).