2-[2-oxo-5-[(E)-2-phenylethenyl]-1,3-benzoxazol-3-yl]acetic acid

C17H13NO4 — CID 162652865

IUPAC2-[2-oxo-5-[(E)-2-phenylethenyl]-1,3-benzoxazol-3-yl]acetic acid
SMILESO=C(O)Cn1c(=O)oc2ccc(/C=C/c3ccccc3)cc21
InChIInChI=1S/C17H13NO4/c19-16(20)11-18-14-10-13(8-9-15(14)22-17(18)21)7-6-12-4-2-1-3-5-12/h1-10H,11H2,(H,19,20)/b7-6+
InChIKeyXTTJPDQIENUMCG-VOTSOKGWSA-N
MW295.29 g/mol
LogP2.85
Rot. Bonds4

About 2-[2-oxo-5-[(E)-2-phenylethenyl]-1,3-benzoxazol-3-yl]acetic acid

2-[2-oxo-5-[(E)-2-phenylethenyl]-1,3-benzoxazol-3-yl]acetic acid (PubChem CID 162652865) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[2-oxo-5-[(E)-2-phenylethenyl]-1,3-benzoxazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-5-[(E)-2-phenylethenyl]-1,3-benzoxazol-3-yl]acetic acid
PubChem CID162652865
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name2-[2-oxo-5-[(E)-2-phenylethenyl]-1,3-benzoxazol-3-yl]acetic acid
SMILESO=C(O)Cn1c(=O)oc2ccc(/C=C/c3ccccc3)cc21
InChIInChI=1S/C17H13NO4/c19-16(20)11-18-14-10-13(8-9-15(14)22-17(18)21)7-6-12-4-2-1-3-5-12/h1-10H,11H2,(H,19,20)/b7-6+
InChIKeyXTTJPDQIENUMCG-VOTSOKGWSA-N
XLogP2.85
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Benzyl-5-methyl-3H-benzooxazol-2-one
CID 1087842
3-(2-Oxopropyl)-2(3H)-benzoxazolone
CID 2744628
3-(2-Oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
CID 720147
3-benzyl-5-fluorobenzo[d]oxazol-2(3H)-one
CID 52942744
3-(4-ethoxybenzyl)-1,3-benzoxazol-2(3H)-one
CID 2989877
3-(2-Methoxy-benzyl)-5-methyl-3H-benzooxazol-2-one
CID 851211
ethyl 2-(5-methyl-2-oxobenzo[d]oxazol-3(2H)-yl)acetate
CID 2056744
3-[(3-Methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 2086421
3-[(3-Fluorophenyl)methyl]-1,3-benzoxazol-2-one
CID 8071109
3-[2-(4-Phenylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 59630039
(2-oxo-1,3-benzoxazol-3(2H)-yl)acetic acid
CID 737119
3-benzyl-6-methylbenzo[d]oxazol-2(3H)-one
CID 52950186

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-5-[(E)-2-phenylethenyl]-1,3-benzoxazol-3-yl]acetic acid?
The IUPAC name of 2-[2-oxo-5-[(E)-2-phenylethenyl]-1,3-benzoxazol-3-yl]acetic acid (CID 162652865) is 2-[2-oxo-5-[(E)-2-phenylethenyl]-1,3-benzoxazol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-oxo-5-[(E)-2-phenylethenyl]-1,3-benzoxazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-oxo-5-[(E)-2-phenylethenyl]-1,3-benzoxazol-3-yl]acetic acid is O=C(O)Cn1c(=O)oc2ccc(/C=C/c3ccccc3)cc21.
What is the InChIKey of 2-[2-oxo-5-[(E)-2-phenylethenyl]-1,3-benzoxazol-3-yl]acetic acid?
The InChIKey is XTTJPDQIENUMCG-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H13NO4/c19-16(20)11-18-14-10-13(8-9-15(14)22-17(18)21)7-6-12-4-2-1-3-5-12/h1-10H,11H2,(H,19,20)/b7-6+.
What are the key properties of 2-[2-oxo-5-[(E)-2-phenylethenyl]-1,3-benzoxazol-3-yl]acetic acid?
2-[2-oxo-5-[(E)-2-phenylethenyl]-1,3-benzoxazol-3-yl]acetic acid has a molecular weight of 295.29 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-5-[(E)-2-phenylethenyl]-1,3-benzoxazol-3-yl]acetic acid is sourced from PubChem (CID 162652865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).