2-[7-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid

C17H13NO5 — CID 162665178

IUPAC2-[7-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
SMILESO=C(O)Cn1c(=O)oc2c(/C=C/c3ccc(O)cc3)cccc21
InChIInChI=1S/C17H13NO5/c19-13-8-5-11(6-9-13)4-7-12-2-1-3-14-16(12)23-17(22)18(14)10-15(20)21/h1-9,19H,10H2,(H,20,21)/b7-4+
InChIKeyQQZHGVPIWZEDIO-QPJJXVBHSA-N
MW311.29 g/mol
LogP2.56
Rot. Bonds4

About 2-[7-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid

2-[7-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid (PubChem CID 162665178) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is 2-[7-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
PubChem CID162665178
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name2-[7-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
SMILESO=C(O)Cn1c(=O)oc2c(/C=C/c3ccc(O)cc3)cccc21
InChIInChI=1S/C17H13NO5/c19-13-8-5-11(6-9-13)4-7-12-2-1-3-14-16(12)23-17(22)18(14)10-15(20)21/h1-9,19H,10H2,(H,20,21)/b7-4+
InChIKeyQQZHGVPIWZEDIO-QPJJXVBHSA-N
XLogP2.56
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-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-Fluorophenyl)methyl]-1,3-benzoxazol-2-one
CID 8071109
(2-oxo-1,3-benzoxazol-3(2H)-yl)acetic acid
CID 737119
2-[5-(3-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-N-phenylacetamide
CID 70689088
3-[2-(Methylphenylamino)-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]benzoxazole-2(3H)-one
CID 70693298
2-[5-(4-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-N-phenylacetamide
CID 70695397
5-Methyl-3-(2-o-tolyloxy-ethyl)-3H-benzooxazol-2-one
CID 851216
5-Methyl-3-[2-(3-methylphenoxy)ethyl]-1,3-benzoxazol-2-one
CID 851217

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The IUPAC name of 2-[7-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid (CID 162665178) is 2-[7-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid.
What is the SMILES notation for 2-[7-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The canonical SMILES for 2-[7-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid is O=C(O)Cn1c(=O)oc2c(/C=C/c3ccc(O)cc3)cccc21.
What is the InChIKey of 2-[7-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The InChIKey is QQZHGVPIWZEDIO-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H13NO5/c19-13-8-5-11(6-9-13)4-7-12-2-1-3-14-16(12)23-17(22)18(14)10-15(20)21/h1-9,19H,10H2,(H,20,21)/b7-4+.
What are the key properties of 2-[7-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
2-[7-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid has a molecular weight of 311.29 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid is sourced from PubChem (CID 162665178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).