methyl 4-[4-[2-hydroxy-4-(hydroxymethyl)phenyl]-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate

C27H20N4O5 — CID 137143682

IUPACmethyl 4-[4-[2-hydroxy-4-(hydroxymethyl)phenyl]-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(-c3ccc(CO)cc3O)nc(-c3ccc4ncccc4c3O)n2)cc1
InChIInChI=1S/C27H20N4O5/c1-36-27(35)17-7-5-16(6-8-17)24-29-25(19-9-4-15(14-32)13-22(19)33)31-26(30-24)20-10-11-21-18(23(20)34)3-2-12-28-21/h2-13,32-34H,14H2,1H3
InChIKeySMCSFMQBLYGQAK-UHFFFAOYSA-N
MW480.48 g/mol
LogP4.11
Rot. Bonds5

About methyl 4-[4-[2-hydroxy-4-(hydroxymethyl)phenyl]-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate

methyl 4-[4-[2-hydroxy-4-(hydroxymethyl)phenyl]-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate (PubChem CID 137143682) has the molecular formula C27H20N4O5 and a molecular weight of 480.48 g/mol. Its IUPAC name is methyl 4-[4-[2-hydroxy-4-(hydroxymethyl)phenyl]-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-hydroxy-4-(hydroxymethyl)phenyl]-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate
PubChem CID137143682
Molecular FormulaC27H20N4O5
Molecular Weight480.48 g/mol
Exact Mass480.14
IUPAC Namemethyl 4-[4-[2-hydroxy-4-(hydroxymethyl)phenyl]-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(-c3ccc(CO)cc3O)nc(-c3ccc4ncccc4c3O)n2)cc1
InChIInChI=1S/C27H20N4O5/c1-36-27(35)17-7-5-16(6-8-17)24-29-25(19-9-4-15(14-32)13-22(19)33)31-26(30-24)20-10-11-21-18(23(20)34)3-2-12-28-21/h2-13,32-34H,14H2,1H3
InChIKeySMCSFMQBLYGQAK-UHFFFAOYSA-N
XLogP4.11
TPSA138.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 4-[4-[2-hydroxy-4-(hydroxymethyl)phenyl]-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-hydroxy-4-(hydroxymethyl)phenyl]-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate?
The IUPAC name of methyl 4-[4-[2-hydroxy-4-(hydroxymethyl)phenyl]-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate (CID 137143682) is methyl 4-[4-[2-hydroxy-4-(hydroxymethyl)phenyl]-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[2-hydroxy-4-(hydroxymethyl)phenyl]-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-[2-hydroxy-4-(hydroxymethyl)phenyl]-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate is COC(=O)c1ccc(-c2nc(-c3ccc(CO)cc3O)nc(-c3ccc4ncccc4c3O)n2)cc1.
What is the InChIKey of methyl 4-[4-[2-hydroxy-4-(hydroxymethyl)phenyl]-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate?
The InChIKey is SMCSFMQBLYGQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O5/c1-36-27(35)17-7-5-16(6-8-17)24-29-25(19-9-4-15(14-32)13-22(19)33)31-26(30-24)20-10-11-21-18(23(20)34)3-2-12-28-21/h2-13,32-34H,14H2,1H3.
What are the key properties of methyl 4-[4-[2-hydroxy-4-(hydroxymethyl)phenyl]-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate?
methyl 4-[4-[2-hydroxy-4-(hydroxymethyl)phenyl]-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate has a molecular weight of 480.48 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-hydroxy-4-(hydroxymethyl)phenyl]-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate is sourced from PubChem (CID 137143682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).