4-[[4,6-bis(4-carboxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzoic acid

C24H15N3O9 — CID 15606988

IUPAC4-[[4,6-bis(4-carboxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2nc(Oc3ccc(C(=O)O)cc3)nc(Oc3ccc(C(=O)O)cc3)n2)cc1
InChIInChI=1S/C24H15N3O9/c28-19(29)13-1-7-16(8-2-13)34-22-25-23(35-17-9-3-14(4-10-17)20(30)31)27-24(26-22)36-18-11-5-15(6-12-18)21(32)33/h1-12H,(H,28,29)(H,30,31)(H,32,33)
InChIKeyPVNSFMMAPGZJAU-UHFFFAOYSA-N
MW489.40 g/mol
LogP4.34
Rot. Bonds9

About 4-[[4,6-bis(4-carboxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzoic acid

4-[[4,6-bis(4-carboxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzoic acid (PubChem CID 15606988) has the molecular formula C24H15N3O9 and a molecular weight of 489.40 g/mol. Its IUPAC name is 4-[[4,6-bis(4-carboxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzoic acid.

Molecular Properties

Compound Name4-[[4,6-bis(4-carboxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzoic acid
PubChem CID15606988
Molecular FormulaC24H15N3O9
Molecular Weight489.40 g/mol
Exact Mass489.08
IUPAC Name4-[[4,6-bis(4-carboxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2nc(Oc3ccc(C(=O)O)cc3)nc(Oc3ccc(C(=O)O)cc3)n2)cc1
InChIInChI=1S/C24H15N3O9/c28-19(29)13-1-7-16(8-2-13)34-22-25-23(35-17-9-3-14(4-10-17)20(30)31)27-24(26-22)36-18-11-5-15(6-12-18)21(32)33/h1-12H,(H,28,29)(H,30,31)(H,32,33)
InChIKeyPVNSFMMAPGZJAU-UHFFFAOYSA-N
XLogP4.34
TPSA178.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis(4-carboxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzoic acid?
The IUPAC name of 4-[[4,6-bis(4-carboxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzoic acid (CID 15606988) is 4-[[4,6-bis(4-carboxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzoic acid.
What is the SMILES notation for 4-[[4,6-bis(4-carboxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzoic acid?
The canonical SMILES for 4-[[4,6-bis(4-carboxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzoic acid is O=C(O)c1ccc(Oc2nc(Oc3ccc(C(=O)O)cc3)nc(Oc3ccc(C(=O)O)cc3)n2)cc1.
What is the InChIKey of 4-[[4,6-bis(4-carboxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzoic acid?
The InChIKey is PVNSFMMAPGZJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3O9/c28-19(29)13-1-7-16(8-2-13)34-22-25-23(35-17-9-3-14(4-10-17)20(30)31)27-24(26-22)36-18-11-5-15(6-12-18)21(32)33/h1-12H,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 4-[[4,6-bis(4-carboxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzoic acid?
4-[[4,6-bis(4-carboxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzoic acid has a molecular weight of 489.40 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,6-bis(4-carboxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzoic acid is sourced from PubChem (CID 15606988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).