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

C31H33N3O4 — CID 135753979

IUPAC2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCCOc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(O)c1
InChIInChI=1S/C31H33N3O4/c1-3-5-12-22(4-2)31(36)38-20-19-37-25-17-18-26(27(35)21-25)30-33-28(23-13-8-6-9-14-23)32-29(34-30)24-15-10-7-11-16-24/h6-11,13-18,21-22,35H,3-5,12,19-20H2,1-2H3
InChIKeyVVBVFVRWEMORTQ-UHFFFAOYSA-N
MW511.62 g/mol
LogP6.72
Rot. Bonds12

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

2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate (PubChem CID 135753979) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate.

Molecular Properties

Compound Name2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate
PubChem CID135753979
Molecular FormulaC31H33N3O4
Molecular Weight511.62 g/mol
Exact Mass511.25
IUPAC Name2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCCOc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(O)c1
InChIInChI=1S/C31H33N3O4/c1-3-5-12-22(4-2)31(36)38-20-19-37-25-17-18-26(27(35)21-25)30-33-28(23-13-8-6-9-14-23)32-29(34-30)24-15-10-7-11-16-24/h6-11,13-18,21-22,35H,3-5,12,19-20H2,1-2H3
InChIKeyVVBVFVRWEMORTQ-UHFFFAOYSA-N
XLogP6.72
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate?
The IUPAC name of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate (CID 135753979) is 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate.
What is the SMILES notation for 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate?
The canonical SMILES for 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate is CCCCC(CC)C(=O)OCCOc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(O)c1.
What is the InChIKey of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate?
The InChIKey is VVBVFVRWEMORTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-3-5-12-22(4-2)31(36)38-20-19-37-25-17-18-26(27(35)21-25)30-33-28(23-13-8-6-9-14-23)32-29(34-30)24-15-10-7-11-16-24/h6-11,13-18,21-22,35H,3-5,12,19-20H2,1-2H3.
What are the key properties of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate?
2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate has a molecular weight of 511.62 g/mol, XLogP of 6.72, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate is sourced from PubChem (CID 135753979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).