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

C22H17N5O3 — CID 4767524

IUPAC2-[(4,6-dianilino-1,3,5-triazin-2-yl)oxy]benzoic acid
SMILESO=C(O)c1ccccc1Oc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C22H17N5O3/c28-19(29)17-13-7-8-14-18(17)30-22-26-20(23-15-9-3-1-4-10-15)25-21(27-22)24-16-11-5-2-6-12-16/h1-14H,(H,28,29)(H2,23,24,25,26,27)
InChIKeyCBNVDDUTAHLEKP-UHFFFAOYSA-N
MW399.41 g/mol
LogP4.85
Rot. Bonds7

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

2-[(4,6-dianilino-1,3,5-triazin-2-yl)oxy]benzoic acid (PubChem CID 4767524) has the molecular formula C22H17N5O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is 2-[(4,6-dianilino-1,3,5-triazin-2-yl)oxy]benzoic acid.

Molecular Properties

Compound Name2-[(4,6-dianilino-1,3,5-triazin-2-yl)oxy]benzoic acid
PubChem CID4767524
Molecular FormulaC22H17N5O3
Molecular Weight399.41 g/mol
Exact Mass399.13
IUPAC Name2-[(4,6-dianilino-1,3,5-triazin-2-yl)oxy]benzoic acid
SMILESO=C(O)c1ccccc1Oc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C22H17N5O3/c28-19(29)17-13-7-8-14-18(17)30-22-26-20(23-15-9-3-1-4-10-15)25-21(27-22)24-16-11-5-2-6-12-16/h1-14H,(H,28,29)(H2,23,24,25,26,27)
InChIKeyCBNVDDUTAHLEKP-UHFFFAOYSA-N
XLogP4.85
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(4,6-dianilino-1,3,5-triazin-2-yl)oxy]benzoic acid with MolForge

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Related Compounds

2-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxy]benzoic acid
CID 4767473
2-(2-carboxyphenoxy)benzoic acid;ethene
CID 67642848
methyl 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate
CID 2275598
3-[[4-(3-carbonochloridoylnaphthalen-2-yl)oxy-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]oxy]naphthalene-2-carbonyl chloride
CID 102079716
4-phenoxy-N-phenyl-6-(4-phenylphenoxy)-1,3,5-triazin-2-amine
CID 163712308
2-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid
CID 106596756
benzoic acid;2-phenoxybenzoic acid
CID 160712085
2-(2-methoxycarbonylphenoxy)benzoic acid
CID 166513979
2-[2,3-bis(2-carboxyphenoxy)phenoxy]benzoic acid
CID 68804426
4-[[4-(4-carboxyanilino)-6-sulfooxy-1,3,5-triazin-2-yl]amino]benzoic acid;pyridine
CID 67468202
ethyl 4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoate
CID 86729978
4-[[4-(2-acetylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 177497788

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dianilino-1,3,5-triazin-2-yl)oxy]benzoic acid?
The IUPAC name of 2-[(4,6-dianilino-1,3,5-triazin-2-yl)oxy]benzoic acid (CID 4767524) is 2-[(4,6-dianilino-1,3,5-triazin-2-yl)oxy]benzoic acid.
What is the SMILES notation for 2-[(4,6-dianilino-1,3,5-triazin-2-yl)oxy]benzoic acid?
The canonical SMILES for 2-[(4,6-dianilino-1,3,5-triazin-2-yl)oxy]benzoic acid is O=C(O)c1ccccc1Oc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1.
What is the InChIKey of 2-[(4,6-dianilino-1,3,5-triazin-2-yl)oxy]benzoic acid?
The InChIKey is CBNVDDUTAHLEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3/c28-19(29)17-13-7-8-14-18(17)30-22-26-20(23-15-9-3-1-4-10-15)25-21(27-22)24-16-11-5-2-6-12-16/h1-14H,(H,28,29)(H2,23,24,25,26,27).
What are the key properties of 2-[(4,6-dianilino-1,3,5-triazin-2-yl)oxy]benzoic acid?
2-[(4,6-dianilino-1,3,5-triazin-2-yl)oxy]benzoic acid has a molecular weight of 399.41 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dianilino-1,3,5-triazin-2-yl)oxy]benzoic acid is sourced from PubChem (CID 4767524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).