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

C19H17NO6 — CID 162657526

IUPAC2-[7-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
SMILESCOc1ccc(/C=C/c2cccc3c2oc(=O)n3CC(=O)O)cc1OC
InChIInChI=1S/C19H17NO6/c1-24-15-9-7-12(10-16(15)25-2)6-8-13-4-3-5-14-18(13)26-19(23)20(14)11-17(21)22/h3-10H,11H2,1-2H3,(H,21,22)/b8-6+
InChIKeyIDOWTFOKYAMTNC-SOFGYWHQSA-N
MW355.35 g/mol
LogP2.87
Rot. Bonds6

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

2-[7-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid (PubChem CID 162657526) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-[7-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
PubChem CID162657526
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name2-[7-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
SMILESCOc1ccc(/C=C/c2cccc3c2oc(=O)n3CC(=O)O)cc1OC
InChIInChI=1S/C19H17NO6/c1-24-15-9-7-12(10-16(15)25-2)6-8-13-4-3-5-14-18(13)26-19(23)20(14)11-17(21)22/h3-10H,11H2,1-2H3,(H,21,22)/b8-6+
InChIKeyIDOWTFOKYAMTNC-SOFGYWHQSA-N
XLogP2.87
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-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
2-[5-(3-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-N-phenylacetamide
CID 70689088
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
5-Methyl-3-[3-(2-methylphenoxy)propyl]-1,3-benzoxazol-2-one
CID 2130277
5-Methyl-3-(3-m-tolyloxy-propyl)-3H-benzooxazol-2-one
CID 2130278
5-methyl-3-(4-propoxybenzyl)benzo[d]oxazol-2(3H)-one
CID 2141780
3-(2-ethoxybenzyl)-5-methyl-1,3-benzoxazol-2(3H)-one
CID 851212

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The IUPAC name of 2-[7-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid (CID 162657526) is 2-[7-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid.
What is the SMILES notation for 2-[7-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The canonical SMILES for 2-[7-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid is COc1ccc(/C=C/c2cccc3c2oc(=O)n3CC(=O)O)cc1OC.
What is the InChIKey of 2-[7-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The InChIKey is IDOWTFOKYAMTNC-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H17NO6/c1-24-15-9-7-12(10-16(15)25-2)6-8-13-4-3-5-14-18(13)26-19(23)20(14)11-17(21)22/h3-10H,11H2,1-2H3,(H,21,22)/b8-6+.
What are the key properties of 2-[7-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
2-[7-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid has a molecular weight of 355.35 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid is sourced from PubChem (CID 162657526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).