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

C22H18N2O3 — CID 11581243

IUPAC3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc3ccc(NCCc4ccccc4)cc3o2)c1
InChIInChI=1S/C22H18N2O3/c25-22(26)17-8-4-7-16(13-17)21-24-19-10-9-18(14-20(19)27-21)23-12-11-15-5-2-1-3-6-15/h1-10,13-14,23H,11-12H2,(H,25,26)
InChIKeyQGLJQAZRXRSFAT-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.85
Rot. Bonds6

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

3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid (PubChem CID 11581243) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid
PubChem CID11581243
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc3ccc(NCCc4ccccc4)cc3o2)c1
InChIInChI=1S/C22H18N2O3/c25-22(26)17-8-4-7-16(13-17)21-24-19-10-9-18(14-20(19)27-21)23-12-11-15-5-2-1-3-6-15/h1-10,13-14,23H,11-12H2,(H,25,26)
InChIKeyQGLJQAZRXRSFAT-UHFFFAOYSA-N
XLogP4.85
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[6-(6-hydroxyhexylamino)-1,3-benzoxazol-2-yl]benzoic acid
CID 11508652
3-(2-phenylethylamino)benzoic acid
CID 43139401
3-(1,3-benzoxazol-2-yl)benzoic acid;carbon dioxide
CID 158023892
3-(6-chloro-1,3-benzoxazol-2-yl)benzoic acid
CID 81434008
3-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzoxazol-2-yl]benzoic acid
CID 11631767
3-aminobenzoic acid;3-(1,3-benzoxazol-2-yl)aniline
CID 142801816
3-[[2-[4-(2-phenylethyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid
CID 11488190
3-[6-(2-oxoazetidin-1-yl)-1,3-benzoxazol-2-yl]benzoic acid
CID 11601984
heptan-1-ol;3-(6-methyl-1,3-benzoxazol-2-yl)benzoic acid
CID 143910344
2-(3,4-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 59626001
N-(3-phenylpropyl)-2-pyridin-3-yl-1,3-benzoxazole-6-carboxamide
CID 134798057
3-[6-(1,2,4-triazol-1-yl)-1,3-benzoxazol-2-yl]benzoic acid
CID 11507790

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid?
The IUPAC name of 3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid (CID 11581243) is 3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid?
The canonical SMILES for 3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid is O=C(O)c1cccc(-c2nc3ccc(NCCc4ccccc4)cc3o2)c1.
What is the InChIKey of 3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid?
The InChIKey is QGLJQAZRXRSFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3/c25-22(26)17-8-4-7-16(13-17)21-24-19-10-9-18(14-20(19)27-21)23-12-11-15-5-2-1-3-6-15/h1-10,13-14,23H,11-12H2,(H,25,26).
What are the key properties of 3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid?
3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid has a molecular weight of 358.40 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid is sourced from PubChem (CID 11581243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).