3-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoic acid

C22H16N4O4 — CID 6610893

IUPAC3-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)c1
InChIInChI=1S/C22H16N4O4/c27-19(28)15-8-7-9-16(14-15)23-20-24-21(29-17-10-3-1-4-11-17)26-22(25-20)30-18-12-5-2-6-13-18/h1-14H,(H,27,28)(H,23,24,25,26)
InChIKeyCWIGXGFACVQKCI-UHFFFAOYSA-N
MW400.39 g/mol
LogP4.90
Rot. Bonds7

About 3-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoic acid

3-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoic acid (PubChem CID 6610893) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is 3-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoic acid
PubChem CID6610893
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC Name3-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)c1
InChIInChI=1S/C22H16N4O4/c27-19(28)15-8-7-9-16(14-15)23-20-24-21(29-17-10-3-1-4-11-17)26-22(25-20)30-18-12-5-2-6-13-18/h1-14H,(H,27,28)(H,23,24,25,26)
InChIKeyCWIGXGFACVQKCI-UHFFFAOYSA-N
XLogP4.90
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoic acid?
The IUPAC name of 3-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoic acid (CID 6610893) is 3-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoic acid?
The canonical SMILES for 3-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoic acid is O=C(O)c1cccc(Nc2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)c1.
What is the InChIKey of 3-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoic acid?
The InChIKey is CWIGXGFACVQKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4/c27-19(28)15-8-7-9-16(14-15)23-20-24-21(29-17-10-3-1-4-11-17)26-22(25-20)30-18-12-5-2-6-13-18/h1-14H,(H,27,28)(H,23,24,25,26).
What are the key properties of 3-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoic acid?
3-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoic acid has a molecular weight of 400.39 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoic acid is sourced from PubChem (CID 6610893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).