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

C18H15NO5 — CID 162652059

IUPAC2-[7-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
SMILESCOc1ccc(/C=C/c2cccc3c2oc(=O)n3CC(=O)O)cc1
InChIInChI=1S/C18H15NO5/c1-23-14-9-6-12(7-10-14)5-8-13-3-2-4-15-17(13)24-18(22)19(15)11-16(20)21/h2-10H,11H2,1H3,(H,20,21)/b8-5+
InChIKeyVKMXKQKSPAFXQV-VMPITWQZSA-N
MW325.32 g/mol
LogP2.86
Rot. Bonds5

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

2-[7-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid (PubChem CID 162652059) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[7-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
PubChem CID162652059
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name2-[7-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
SMILESCOc1ccc(/C=C/c2cccc3c2oc(=O)n3CC(=O)O)cc1
InChIInChI=1S/C18H15NO5/c1-23-14-9-6-12(7-10-14)5-8-13-3-2-4-15-17(13)24-18(22)19(15)11-16(20)21/h2-10H,11H2,1H3,(H,20,21)/b8-5+
InChIKeyVKMXKQKSPAFXQV-VMPITWQZSA-N
XLogP2.86
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
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
(5-Methyl-2-oxo-benzooxazol-3-yl)-acetic acid ethyl ester
CID 2056744
3-[(3-Methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 2086421
3-[(3-Fluorophenyl)methyl]-1,3-benzoxazol-2-one
CID 8071109
(2-oxo-1,3-benzoxazol-3(2H)-yl)acetic acid
CID 737119
3-benzyl-6-methylbenzo[d]oxazol-2(3H)-one
CID 52950186
N-methyl-2-[2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-3-yl]-N-phenylacetamide
CID 70682775
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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The IUPAC name of 2-[7-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid (CID 162652059) is 2-[7-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid.
What is the SMILES notation for 2-[7-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The canonical SMILES for 2-[7-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid is COc1ccc(/C=C/c2cccc3c2oc(=O)n3CC(=O)O)cc1.
What is the InChIKey of 2-[7-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The InChIKey is VKMXKQKSPAFXQV-VMPITWQZSA-N. The full InChI is InChI=1S/C18H15NO5/c1-23-14-9-6-12(7-10-14)5-8-13-3-2-4-15-17(13)24-18(22)19(15)11-16(20)21/h2-10H,11H2,1H3,(H,20,21)/b8-5+.
What are the key properties of 2-[7-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
2-[7-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid has a molecular weight of 325.32 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid is sourced from PubChem (CID 162652059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).