2-[2-[[5-(2-hydroperoxyethyl)-1,3-benzoxazol-2-yl]methyl]-1,3-benzoxazol-5-yl]acetic acid

C19H16N2O6 — CID 59950567

IUPAC2-[2-[[5-(2-hydroperoxyethyl)-1,3-benzoxazol-2-yl]methyl]-1,3-benzoxazol-5-yl]acetic acid
SMILESO=C(O)Cc1ccc2oc(Cc3nc4cc(CCOO)ccc4o3)nc2c1
InChIInChI=1S/C19H16N2O6/c22-19(23)9-12-2-4-16-14(8-12)21-18(27-16)10-17-20-13-7-11(5-6-25-24)1-3-15(13)26-17/h1-4,7-8,24H,5-6,9-10H2,(H,22,23)
InChIKeyADWFOWJLKJTIJN-UHFFFAOYSA-N
MW368.35 g/mol
LogP3.22
Rot. Bonds7

About 2-[2-[[5-(2-hydroperoxyethyl)-1,3-benzoxazol-2-yl]methyl]-1,3-benzoxazol-5-yl]acetic acid

2-[2-[[5-(2-hydroperoxyethyl)-1,3-benzoxazol-2-yl]methyl]-1,3-benzoxazol-5-yl]acetic acid (PubChem CID 59950567) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is 2-[2-[[5-(2-hydroperoxyethyl)-1,3-benzoxazol-2-yl]methyl]-1,3-benzoxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-(2-hydroperoxyethyl)-1,3-benzoxazol-2-yl]methyl]-1,3-benzoxazol-5-yl]acetic acid
PubChem CID59950567
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name2-[2-[[5-(2-hydroperoxyethyl)-1,3-benzoxazol-2-yl]methyl]-1,3-benzoxazol-5-yl]acetic acid
SMILESO=C(O)Cc1ccc2oc(Cc3nc4cc(CCOO)ccc4o3)nc2c1
InChIInChI=1S/C19H16N2O6/c22-19(23)9-12-2-4-16-14(8-12)21-18(27-16)10-17-20-13-7-11(5-6-25-24)1-3-15(13)26-17/h1-4,7-8,24H,5-6,9-10H2,(H,22,23)
InChIKeyADWFOWJLKJTIJN-UHFFFAOYSA-N
XLogP3.22
TPSA118.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-(2-methyl-1,3-benzoxazol-5-yl)acetic acid
CID 1478196
3-(5-ethyl-1,3-benzoxazol-2-yl)propanoic acid
CID 79017178
2-(2-ethyl-1,3-benzoxazol-5-yl)acetate
CID 6986797
2-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetic acid
CID 82036585
2-[3-(1,3-benzoxazol-2-ylmethoxy)phenyl]acetic acid
CID 61398083
2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetic acid;methane
CID 66706315
2-(5-phenyl-1,3-benzoxazol-2-yl)acetic acid
CID 23468057
2-[4-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]acetic acid
CID 64929354
2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-5-carboxylic acid
CID 83970968
3-[5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-1-phenylpropan-1-one
CID 82357898
2-[4-(1,3-benzoxazol-2-yloxy)phenyl]acetic acid
CID 61395477
5-(2-methoxy-2-oxoethyl)-1,3-benzoxazole-2-carboxylic acid
CID 77231209

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(2-hydroperoxyethyl)-1,3-benzoxazol-2-yl]methyl]-1,3-benzoxazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[[5-(2-hydroperoxyethyl)-1,3-benzoxazol-2-yl]methyl]-1,3-benzoxazol-5-yl]acetic acid (CID 59950567) is 2-[2-[[5-(2-hydroperoxyethyl)-1,3-benzoxazol-2-yl]methyl]-1,3-benzoxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[5-(2-hydroperoxyethyl)-1,3-benzoxazol-2-yl]methyl]-1,3-benzoxazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[5-(2-hydroperoxyethyl)-1,3-benzoxazol-2-yl]methyl]-1,3-benzoxazol-5-yl]acetic acid is O=C(O)Cc1ccc2oc(Cc3nc4cc(CCOO)ccc4o3)nc2c1.
What is the InChIKey of 2-[2-[[5-(2-hydroperoxyethyl)-1,3-benzoxazol-2-yl]methyl]-1,3-benzoxazol-5-yl]acetic acid?
The InChIKey is ADWFOWJLKJTIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6/c22-19(23)9-12-2-4-16-14(8-12)21-18(27-16)10-17-20-13-7-11(5-6-25-24)1-3-15(13)26-17/h1-4,7-8,24H,5-6,9-10H2,(H,22,23).
What are the key properties of 2-[2-[[5-(2-hydroperoxyethyl)-1,3-benzoxazol-2-yl]methyl]-1,3-benzoxazol-5-yl]acetic acid?
2-[2-[[5-(2-hydroperoxyethyl)-1,3-benzoxazol-2-yl]methyl]-1,3-benzoxazol-5-yl]acetic acid has a molecular weight of 368.35 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(2-hydroperoxyethyl)-1,3-benzoxazol-2-yl]methyl]-1,3-benzoxazol-5-yl]acetic acid is sourced from PubChem (CID 59950567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).