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

C23H15N5O4 — CID 71538731

IUPAC3-[[4-(4-cyanophenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESN#Cc1ccc(Oc2nc(Nc3cccc(C(=O)O)c3)nc(Oc3ccccc3)n2)cc1
InChIInChI=1S/C23H15N5O4/c24-14-15-9-11-19(12-10-15)32-23-27-21(25-17-6-4-5-16(13-17)20(29)30)26-22(28-23)31-18-7-2-1-3-8-18/h1-13H,(H,29,30)(H,25,26,27,28)
InChIKeyDSGWZRQTWKZQLU-UHFFFAOYSA-N
MW425.40 g/mol
LogP4.77
Rot. Bonds7

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

3-[[4-(4-cyanophenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 71538731) has the molecular formula C23H15N5O4 and a molecular weight of 425.40 g/mol. Its IUPAC name is 3-[[4-(4-cyanophenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(4-cyanophenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID71538731
Molecular FormulaC23H15N5O4
Molecular Weight425.40 g/mol
Exact Mass425.11
IUPAC Name3-[[4-(4-cyanophenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESN#Cc1ccc(Oc2nc(Nc3cccc(C(=O)O)c3)nc(Oc3ccccc3)n2)cc1
InChIInChI=1S/C23H15N5O4/c24-14-15-9-11-19(12-10-15)32-23-27-21(25-17-6-4-5-16(13-17)20(29)30)26-22(28-23)31-18-7-2-1-3-8-18/h1-13H,(H,29,30)(H,25,26,27,28)
InChIKeyDSGWZRQTWKZQLU-UHFFFAOYSA-N
XLogP4.77
TPSA130.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[4-(4-cyanophenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoic acid with MolForge

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Related Compounds

4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)oxy]benzonitrile
CID 162501099
methyl 3-[[4-(4-tert-butylphenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoate
CID 86729981
4-[4-[[4-[4-(4-cyanophenyl)anilino]-6-phenoxy-1,3,5-triazin-2-yl]amino]phenyl]benzonitrile
CID 146533029
3-[(4-cyanophenyl)carbamoylamino]benzoic acid
CID 16786471
4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile
CID 56694179
3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]benzoic acid
CID 62861962
4-phenoxy-N-phenyl-6-(4-phenylphenoxy)-1,3,5-triazin-2-amine
CID 163712308
6-[[6-(3-carboxyanilino)-2-[(6-carboxynaphthalen-2-yl)amino]pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid
CID 58716209
3-[(6-cyano-3-pyridinyl)amino]benzoic acid
CID 113320464
3-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]benzoic acid
CID 71691164
5-(3-carboxyphenoxy)-2-[(4-cyanophenyl)sulfonylamino]benzoic acid
CID 71067312
4-[[4-methyl-6-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112931853

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-cyanophenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-(4-cyanophenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoic acid (CID 71538731) is 3-[[4-(4-cyanophenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(4-cyanophenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(4-cyanophenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoic acid is N#Cc1ccc(Oc2nc(Nc3cccc(C(=O)O)c3)nc(Oc3ccccc3)n2)cc1.
What is the InChIKey of 3-[[4-(4-cyanophenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is DSGWZRQTWKZQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N5O4/c24-14-15-9-11-19(12-10-15)32-23-27-21(25-17-6-4-5-16(13-17)20(29)30)26-22(28-23)31-18-7-2-1-3-8-18/h1-13H,(H,29,30)(H,25,26,27,28).
What are the key properties of 3-[[4-(4-cyanophenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoic acid?
3-[[4-(4-cyanophenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 425.40 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-cyanophenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 71538731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).