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

C22H16N2O3 — CID 11631767

IUPAC3-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzoxazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc3ccc(N4Cc5ccccc5C4)cc3o2)c1
InChIInChI=1S/C22H16N2O3/c25-22(26)15-7-3-6-14(10-15)21-23-19-9-8-18(11-20(19)27-21)24-12-16-4-1-2-5-17(16)13-24/h1-11H,12-13H2,(H,25,26)
InChIKeyCEPRPUQHSSKPNX-UHFFFAOYSA-N
MW356.38 g/mol
LogP4.71
Rot. Bonds3

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

3-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzoxazol-2-yl]benzoic acid (PubChem CID 11631767) has the molecular formula C22H16N2O3 and a molecular weight of 356.38 g/mol. Its IUPAC name is 3-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzoxazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzoxazol-2-yl]benzoic acid
PubChem CID11631767
Molecular FormulaC22H16N2O3
Molecular Weight356.38 g/mol
Exact Mass356.12
IUPAC Name3-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzoxazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc3ccc(N4Cc5ccccc5C4)cc3o2)c1
InChIInChI=1S/C22H16N2O3/c25-22(26)15-7-3-6-14(10-15)21-23-19-9-8-18(11-20(19)27-21)24-12-16-4-1-2-5-17(16)13-24/h1-11H,12-13H2,(H,25,26)
InChIKeyCEPRPUQHSSKPNX-UHFFFAOYSA-N
XLogP4.71
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[6-(2-oxoazetidin-1-yl)-1,3-benzoxazol-2-yl]benzoic acid
CID 11601984
3-[6-(1,2,4-triazol-1-yl)-1,3-benzoxazol-2-yl]benzoic acid
CID 11507790
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-(1,3-dihydroisoindol-2-yl)benzoic acid
CID 937745
3-aminobenzoic acid;3-(1,3-benzoxazol-2-yl)aniline
CID 142801816
3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid
CID 11581243
3-(1,3-benzoxazol-2-yl)benzamide
CID 21105138
2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylic acid
CID 138543177
1-[2-(3-bromophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 56772339
3-(5-nitro-1,3-benzoxazol-2-yl)benzoic acid
CID 95911865
heptan-1-ol;3-(6-methyl-1,3-benzoxazol-2-yl)benzoic acid
CID 143910344

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzoxazol-2-yl]benzoic acid?
The IUPAC name of 3-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzoxazol-2-yl]benzoic acid (CID 11631767) is 3-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzoxazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzoxazol-2-yl]benzoic acid?
The canonical SMILES for 3-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzoxazol-2-yl]benzoic acid is O=C(O)c1cccc(-c2nc3ccc(N4Cc5ccccc5C4)cc3o2)c1.
What is the InChIKey of 3-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzoxazol-2-yl]benzoic acid?
The InChIKey is CEPRPUQHSSKPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O3/c25-22(26)15-7-3-6-14(10-15)21-23-19-9-8-18(11-20(19)27-21)24-12-16-4-1-2-5-17(16)13-24/h1-11H,12-13H2,(H,25,26).
What are the key properties of 3-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzoxazol-2-yl]benzoic acid?
3-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzoxazol-2-yl]benzoic acid has a molecular weight of 356.38 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzoxazol-2-yl]benzoic acid is sourced from PubChem (CID 11631767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).