3-[[2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3-dihydroisoindol-4-yl]oxy]propanoic acid

C19H16N2O6 — CID 162354445

IUPAC3-[[2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3-dihydroisoindol-4-yl]oxy]propanoic acid
SMILESO=C(O)CCOc1cccc2c1CN(C(=O)c1ccc3[nH]c(=O)oc3c1)C2
InChIInChI=1S/C19H16N2O6/c22-17(23)6-7-26-15-3-1-2-12-9-21(10-13(12)15)18(24)11-4-5-14-16(8-11)27-19(25)20-14/h1-5,8H,6-7,9-10H2,(H,20,25)(H,22,23)
InChIKeyXIPRWEOWYFQGKJ-UHFFFAOYSA-N
MW368.35 g/mol
LogP2.13
Rot. Bonds5

About 3-[[2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3-dihydroisoindol-4-yl]oxy]propanoic acid

3-[[2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3-dihydroisoindol-4-yl]oxy]propanoic acid (PubChem CID 162354445) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is 3-[[2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3-dihydroisoindol-4-yl]oxy]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3-dihydroisoindol-4-yl]oxy]propanoic acid
PubChem CID162354445
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name3-[[2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3-dihydroisoindol-4-yl]oxy]propanoic acid
SMILESO=C(O)CCOc1cccc2c1CN(C(=O)c1ccc3[nH]c(=O)oc3c1)C2
InChIInChI=1S/C19H16N2O6/c22-17(23)6-7-26-15-3-1-2-12-9-21(10-13(12)15)18(24)11-4-5-14-16(8-11)27-19(25)20-14/h1-5,8H,6-7,9-10H2,(H,20,25)(H,22,23)
InChIKeyXIPRWEOWYFQGKJ-UHFFFAOYSA-N
XLogP2.13
TPSA112.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3-dihydroisoindol-4-yl]oxy]propanoic acid?
The IUPAC name of 3-[[2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3-dihydroisoindol-4-yl]oxy]propanoic acid (CID 162354445) is 3-[[2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3-dihydroisoindol-4-yl]oxy]propanoic acid.
What is the SMILES notation for 3-[[2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3-dihydroisoindol-4-yl]oxy]propanoic acid?
The canonical SMILES for 3-[[2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3-dihydroisoindol-4-yl]oxy]propanoic acid is O=C(O)CCOc1cccc2c1CN(C(=O)c1ccc3[nH]c(=O)oc3c1)C2.
What is the InChIKey of 3-[[2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3-dihydroisoindol-4-yl]oxy]propanoic acid?
The InChIKey is XIPRWEOWYFQGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6/c22-17(23)6-7-26-15-3-1-2-12-9-21(10-13(12)15)18(24)11-4-5-14-16(8-11)27-19(25)20-14/h1-5,8H,6-7,9-10H2,(H,20,25)(H,22,23).
What are the key properties of 3-[[2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3-dihydroisoindol-4-yl]oxy]propanoic acid?
3-[[2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3-dihydroisoindol-4-yl]oxy]propanoic acid has a molecular weight of 368.35 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3-dihydroisoindol-4-yl]oxy]propanoic acid is sourced from PubChem (CID 162354445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).