ethyl 4-[[4,6-bis[2-hydroxy-4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-1,3,5-triazin-2-yl]amino]benzoate

C36H44N4O10 — CID 135484163

IUPACethyl 4-[[4,6-bis[2-hydroxy-4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(-c3ccc(OCC(O)COC(C)C)cc3O)nc(-c3ccc(OCC(O)COC(C)C)cc3O)n2)cc1
InChIInChI=1S/C36H44N4O10/c1-6-46-35(45)23-7-9-24(10-8-23)37-36-39-33(29-13-11-27(15-31(29)43)49-19-25(41)17-47-21(2)3)38-34(40-36)30-14-12-28(16-32(30)44)50-20-26(42)18-48-22(4)5/h7-16,21-22,25-26,41-44H,6,17-20H2,1-5H3,(H,37,38,39,40)
InChIKeyRTVVXSKSLMAJRI-UHFFFAOYSA-N
MW692.77 g/mol
LogP4.87
Rot. Bonds18

About ethyl 4-[[4,6-bis[2-hydroxy-4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-1,3,5-triazin-2-yl]amino]benzoate

ethyl 4-[[4,6-bis[2-hydroxy-4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 135484163) has the molecular formula C36H44N4O10 and a molecular weight of 692.77 g/mol. Its IUPAC name is ethyl 4-[[4,6-bis[2-hydroxy-4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4,6-bis[2-hydroxy-4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID135484163
Molecular FormulaC36H44N4O10
Molecular Weight692.77 g/mol
Exact Mass692.31
IUPAC Nameethyl 4-[[4,6-bis[2-hydroxy-4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(-c3ccc(OCC(O)COC(C)C)cc3O)nc(-c3ccc(OCC(O)COC(C)C)cc3O)n2)cc1
InChIInChI=1S/C36H44N4O10/c1-6-46-35(45)23-7-9-24(10-8-23)37-36-39-33(29-13-11-27(15-31(29)43)49-19-25(41)17-47-21(2)3)38-34(40-36)30-14-12-28(16-32(30)44)50-20-26(42)18-48-22(4)5/h7-16,21-22,25-26,41-44H,6,17-20H2,1-5H3,(H,37,38,39,40)
InChIKeyRTVVXSKSLMAJRI-UHFFFAOYSA-N
XLogP4.87
TPSA194.84 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.77
LogP ≤ 54.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze ethyl 4-[[4,6-bis[2-hydroxy-4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-1,3,5-triazin-2-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[4,6-bis(4-dodecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate
CID 136642944
ethyl 4-[[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate;methyl 4-[[4,6-bis(2-hydroxy-4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate;2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenol
CID 159906215
ethyl 4-[(2S)-2-hydroxybutoxy]benzoate
CID 15106108
ethyl 4-[(4-amino-6-methylpyrimidin-2-yl)amino]benzoate;hydrochloride
CID 71786088
ethyl 4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoate
CID 86729978
ethyl 4-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877726
2-methylpropyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate
CID 108796609
ethyl 4-[[4-(butan-2-ylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109321533
ethyl 4-[[4-[4-[4,6-bis(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]cyclohexyl]-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 57313597
bis(2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-butoxy-2-hydroxypropoxy)phenol);methane
CID 160511620
ethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297055
5-(3-butan-2-yloxy-2-hydroxypropoxy)-2-methylphenol;2,4,6-trimethyl-1,3,5-triazine
CID 54422880

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4,6-bis[2-hydroxy-4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4,6-bis[2-hydroxy-4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-1,3,5-triazin-2-yl]amino]benzoate (CID 135484163) is ethyl 4-[[4,6-bis[2-hydroxy-4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4,6-bis[2-hydroxy-4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4,6-bis[2-hydroxy-4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-1,3,5-triazin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(-c3ccc(OCC(O)COC(C)C)cc3O)nc(-c3ccc(OCC(O)COC(C)C)cc3O)n2)cc1.
What is the InChIKey of ethyl 4-[[4,6-bis[2-hydroxy-4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is RTVVXSKSLMAJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O10/c1-6-46-35(45)23-7-9-24(10-8-23)37-36-39-33(29-13-11-27(15-31(29)43)49-19-25(41)17-47-21(2)3)38-34(40-36)30-14-12-28(16-32(30)44)50-20-26(42)18-48-22(4)5/h7-16,21-22,25-26,41-44H,6,17-20H2,1-5H3,(H,37,38,39,40).
What are the key properties of ethyl 4-[[4,6-bis[2-hydroxy-4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-1,3,5-triazin-2-yl]amino]benzoate?
ethyl 4-[[4,6-bis[2-hydroxy-4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 692.77 g/mol, XLogP of 4.87, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4,6-bis[2-hydroxy-4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 135484163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).