4-hydroxy-3-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoic acid

C22H16N2O4 — CID 3617372

IUPAC4-hydroxy-3-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoic acid
SMILESCc1cccc2oc(-c3cccc(/N=C/c4cc(C(=O)O)ccc4O)c3)nc12
InChIInChI=1S/C22H16N2O4/c1-13-4-2-7-19-20(13)24-21(28-19)14-5-3-6-17(11-14)23-12-16-10-15(22(26)27)8-9-18(16)25/h2-12,25H,1H3,(H,26,27)/b23-12+
InChIKeyWDVVSUJJPYAYMA-FSJBWODESA-N
MW372.38 g/mol
LogP4.96
Rot. Bonds4

About 4-hydroxy-3-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoic acid

4-hydroxy-3-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoic acid (PubChem CID 3617372) has the molecular formula C22H16N2O4 and a molecular weight of 372.38 g/mol. Its IUPAC name is 4-hydroxy-3-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoic acid
PubChem CID3617372
Molecular FormulaC22H16N2O4
Molecular Weight372.38 g/mol
Exact Mass372.11
IUPAC Name4-hydroxy-3-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoic acid
SMILESCc1cccc2oc(-c3cccc(/N=C/c4cc(C(=O)O)ccc4O)c3)nc12
InChIInChI=1S/C22H16N2O4/c1-13-4-2-7-19-20(13)24-21(28-19)14-5-3-6-17(11-14)23-12-16-10-15(22(26)27)8-9-18(16)25/h2-12,25H,1H3,(H,26,27)/b23-12+
InChIKeyWDVVSUJJPYAYMA-FSJBWODESA-N
XLogP4.96
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(5,7-Dimethyl-1,3-benzoxazol-2-yl)aniline
CID 721040
US11572366, Example 11
CID 129138000
4-(1,3-Benzoxazol-2-yl)-2,6-dimethylphenol
CID 135566325
4-(6-Methyl-benzooxazol-2-yl)-phenol
CID 834576
2-(4-Hydroxy-phenyl)-7-phenyl-benzooxazol-5-ol
CID 135409756
2-(4-Hydroxy-phenyl)-7-isopropyl-benzooxazol-5-ol
CID 135442595
7-Butyl-2-(4-hydroxy-phenyl)-benzooxazol-5-ol
CID 135499774
2-(4-Hydroxy-phenyl)-7-propyl-benzooxazol-5-ol
CID 135519317
6-[5-(Hydroxymethyl)-1,3-benzoxazol-2-yl]naphthalen-2-ol
CID 142739914
Nocarbenzoxazole F
CID 137133303
4-Benzoxazoleacetic acid, 2-phenyl-
CID 43420
2-Phenyl-benzooxazole-5-carboxylic acid
CID 4162623

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoic acid?
The IUPAC name of 4-hydroxy-3-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoic acid (CID 3617372) is 4-hydroxy-3-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoic acid.
What is the SMILES notation for 4-hydroxy-3-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoic acid?
The canonical SMILES for 4-hydroxy-3-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoic acid is Cc1cccc2oc(-c3cccc(/N=C/c4cc(C(=O)O)ccc4O)c3)nc12.
What is the InChIKey of 4-hydroxy-3-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoic acid?
The InChIKey is WDVVSUJJPYAYMA-FSJBWODESA-N. The full InChI is InChI=1S/C22H16N2O4/c1-13-4-2-7-19-20(13)24-21(28-19)14-5-3-6-17(11-14)23-12-16-10-15(22(26)27)8-9-18(16)25/h2-12,25H,1H3,(H,26,27)/b23-12+.
What are the key properties of 4-hydroxy-3-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoic acid?
4-hydroxy-3-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoic acid has a molecular weight of 372.38 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoic acid is sourced from PubChem (CID 3617372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).