octyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate

C44H43N3O4 — CID 135506421

IUPACoctyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
SMILESCCCCCCCCOC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1
InChIInChI=1S/C44H43N3O4/c1-3-4-5-6-7-14-29-50-44(49)31(2)51-38-27-28-39(40(48)30-38)43-46-41(36-23-19-34(20-24-36)32-15-10-8-11-16-32)45-42(47-43)37-25-21-35(22-26-37)33-17-12-9-13-18-33/h8-13,15-28,30-31,48H,3-7,14,29H2,1-2H3
InChIKeyTWCBCCIODCKPGX-UHFFFAOYSA-N
MW677.85 g/mol
LogP10.58
Rot. Bonds15

About octyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate

octyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate (PubChem CID 135506421) has the molecular formula C44H43N3O4 and a molecular weight of 677.85 g/mol. Its IUPAC name is octyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate.

Molecular Properties

Compound Nameoctyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
PubChem CID135506421
Molecular FormulaC44H43N3O4
Molecular Weight677.85 g/mol
Exact Mass677.33
IUPAC Nameoctyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
SMILESCCCCCCCCOC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1
InChIInChI=1S/C44H43N3O4/c1-3-4-5-6-7-14-29-50-44(49)31(2)51-38-27-28-39(40(48)30-38)43-46-41(36-23-19-34(20-24-36)32-15-10-8-11-16-32)45-42(47-43)37-25-21-35(22-26-37)33-17-12-9-13-18-33/h8-13,15-28,30-31,48H,3-7,14,29H2,1-2H3
InChIKeyTWCBCCIODCKPGX-UHFFFAOYSA-N
XLogP10.58
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.85
LogP ≤ 510.58
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 octyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?
The IUPAC name of octyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate (CID 135506421) is octyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate.
What is the SMILES notation for octyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?
The canonical SMILES for octyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate is CCCCCCCCOC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1.
What is the InChIKey of octyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?
The InChIKey is TWCBCCIODCKPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43N3O4/c1-3-4-5-6-7-14-29-50-44(49)31(2)51-38-27-28-39(40(48)30-38)43-46-41(36-23-19-34(20-24-36)32-15-10-8-11-16-32)45-42(47-43)37-25-21-35(22-26-37)33-17-12-9-13-18-33/h8-13,15-28,30-31,48H,3-7,14,29H2,1-2H3.
What are the key properties of octyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?
octyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate has a molecular weight of 677.85 g/mol, XLogP of 10.58, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate is sourced from PubChem (CID 135506421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).