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

C44H43N3O4 — CID 138398496

IUPAC3,4-dimethylhexan-2-yl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
SMILESCCC(C)C(C)C(C)OC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1
InChIInChI=1S/C44H43N3O4/c1-6-28(2)29(3)30(4)51-44(49)31(5)50-38-25-26-39(40(48)27-38)43-46-41(36-21-17-34(18-22-36)32-13-9-7-10-14-32)45-42(47-43)37-23-19-35(20-24-37)33-15-11-8-12-16-33/h7-31,48H,6H2,1-5H3
InChIKeyKKHAFSQNJBIAHT-UHFFFAOYSA-N
MW677.85 g/mol
LogP10.29
Rot. Bonds12

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

3,4-dimethylhexan-2-yl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate (PubChem CID 138398496) has the molecular formula C44H43N3O4 and a molecular weight of 677.85 g/mol. Its IUPAC name is 3,4-dimethylhexan-2-yl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate.

Molecular Properties

Compound Name3,4-dimethylhexan-2-yl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
PubChem CID138398496
Molecular FormulaC44H43N3O4
Molecular Weight677.85 g/mol
Exact Mass677.33
IUPAC Name3,4-dimethylhexan-2-yl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
SMILESCCC(C)C(C)C(C)OC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1
InChIInChI=1S/C44H43N3O4/c1-6-28(2)29(3)30(4)51-44(49)31(5)50-38-25-26-39(40(48)27-38)43-46-41(36-21-17-34(18-22-36)32-13-9-7-10-14-32)45-42(47-43)37-23-19-35(20-24-37)33-15-11-8-12-16-33/h7-31,48H,6H2,1-5H3
InChIKeyKKHAFSQNJBIAHT-UHFFFAOYSA-N
XLogP10.29
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.85
LogP ≤ 510.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylhexan-2-yl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?
The IUPAC name of 3,4-dimethylhexan-2-yl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate (CID 138398496) is 3,4-dimethylhexan-2-yl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate.
What is the SMILES notation for 3,4-dimethylhexan-2-yl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?
The canonical SMILES for 3,4-dimethylhexan-2-yl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate is CCC(C)C(C)C(C)OC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1.
What is the InChIKey of 3,4-dimethylhexan-2-yl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?
The InChIKey is KKHAFSQNJBIAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43N3O4/c1-6-28(2)29(3)30(4)51-44(49)31(5)50-38-25-26-39(40(48)27-38)43-46-41(36-21-17-34(18-22-36)32-13-9-7-10-14-32)45-42(47-43)37-23-19-35(20-24-37)33-15-11-8-12-16-33/h7-31,48H,6H2,1-5H3.
What are the key properties of 3,4-dimethylhexan-2-yl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?
3,4-dimethylhexan-2-yl 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 10.29, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylhexan-2-yl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate is sourced from PubChem (CID 138398496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).