3-[6-(6-hydroxyhexylamino)-1,3-benzoxazol-2-yl]benzoic acid

C20H22N2O4 — CID 11508652

IUPAC3-[6-(6-hydroxyhexylamino)-1,3-benzoxazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc3ccc(NCCCCCCO)cc3o2)c1
InChIInChI=1S/C20H22N2O4/c23-11-4-2-1-3-10-21-16-8-9-17-18(13-16)26-19(22-17)14-6-5-7-15(12-14)20(24)25/h5-9,12-13,21,23H,1-4,10-11H2,(H,24,25)
InChIKeyQFFVPXWTPSCIJJ-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.16
Rot. Bonds9

About 3-[6-(6-hydroxyhexylamino)-1,3-benzoxazol-2-yl]benzoic acid

3-[6-(6-hydroxyhexylamino)-1,3-benzoxazol-2-yl]benzoic acid (PubChem CID 11508652) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[6-(6-hydroxyhexylamino)-1,3-benzoxazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-(6-hydroxyhexylamino)-1,3-benzoxazol-2-yl]benzoic acid
PubChem CID11508652
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name3-[6-(6-hydroxyhexylamino)-1,3-benzoxazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc3ccc(NCCCCCCO)cc3o2)c1
InChIInChI=1S/C20H22N2O4/c23-11-4-2-1-3-10-21-16-8-9-17-18(13-16)26-19(22-17)14-6-5-7-15(12-14)20(24)25/h5-9,12-13,21,23H,1-4,10-11H2,(H,24,25)
InChIKeyQFFVPXWTPSCIJJ-UHFFFAOYSA-N
XLogP4.16
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid
CID 11581243
heptan-1-ol;3-(6-methyl-1,3-benzoxazol-2-yl)benzoic acid
CID 143910344
3-(5-hydroxypentylamino)benzoic acid
CID 107319684
3-(6-chloro-1,3-benzoxazol-2-yl)benzoic acid
CID 81434008
3-(1,3-benzoxazol-2-yl)benzoic acid;carbon dioxide
CID 158023892
3-[6-(2-oxoazetidin-1-yl)-1,3-benzoxazol-2-yl]benzoic acid
CID 11601984
3-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzoxazol-2-yl]benzoic acid
CID 11631767
2-(3,4-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 59626001
3-aminobenzoic acid;3-(1,3-benzoxazol-2-yl)aniline
CID 142801816
3-[6-(1,2,4-triazol-1-yl)-1,3-benzoxazol-2-yl]benzoic acid
CID 11507790
2-(2-bromo-6-fluorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 114561381
2-[4-(6-chloro-1,3-benzoxazol-2-yl)anilino]ethanol
CID 81433846

Frequently Asked Questions

What is the IUPAC name of 3-[6-(6-hydroxyhexylamino)-1,3-benzoxazol-2-yl]benzoic acid?
The IUPAC name of 3-[6-(6-hydroxyhexylamino)-1,3-benzoxazol-2-yl]benzoic acid (CID 11508652) is 3-[6-(6-hydroxyhexylamino)-1,3-benzoxazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[6-(6-hydroxyhexylamino)-1,3-benzoxazol-2-yl]benzoic acid?
The canonical SMILES for 3-[6-(6-hydroxyhexylamino)-1,3-benzoxazol-2-yl]benzoic acid is O=C(O)c1cccc(-c2nc3ccc(NCCCCCCO)cc3o2)c1.
What is the InChIKey of 3-[6-(6-hydroxyhexylamino)-1,3-benzoxazol-2-yl]benzoic acid?
The InChIKey is QFFVPXWTPSCIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c23-11-4-2-1-3-10-21-16-8-9-17-18(13-16)26-19(22-17)14-6-5-7-15(12-14)20(24)25/h5-9,12-13,21,23H,1-4,10-11H2,(H,24,25).
What are the key properties of 3-[6-(6-hydroxyhexylamino)-1,3-benzoxazol-2-yl]benzoic acid?
3-[6-(6-hydroxyhexylamino)-1,3-benzoxazol-2-yl]benzoic acid has a molecular weight of 354.41 g/mol, XLogP of 4.16, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(6-hydroxyhexylamino)-1,3-benzoxazol-2-yl]benzoic acid is sourced from PubChem (CID 11508652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).