2-[4-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid

C21H19NO7 — CID 9052142

IUPAC2-[4-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid
SMILESCCOc1ccccc1C1=N/C(=C\c2ccc(OCC(=O)O)c(OC)c2)C(=O)O1
InChIInChI=1S/C21H19NO7/c1-3-27-16-7-5-4-6-14(16)20-22-15(21(25)29-20)10-13-8-9-17(18(11-13)26-2)28-12-19(23)24/h4-11H,3,12H2,1-2H3,(H,23,24)/b15-10-
InChIKeyFEWRFTVJINLFQU-GDNBJRDFSA-N
MW397.38 g/mol
LogP2.90
Rot. Bonds8

About 2-[4-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid

2-[4-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid (PubChem CID 9052142) has the molecular formula C21H19NO7 and a molecular weight of 397.38 g/mol. Its IUPAC name is 2-[4-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid
PubChem CID9052142
Molecular FormulaC21H19NO7
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name2-[4-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid
SMILESCCOc1ccccc1C1=N/C(=C\c2ccc(OCC(=O)O)c(OC)c2)C(=O)O1
InChIInChI=1S/C21H19NO7/c1-3-27-16-7-5-4-6-14(16)20-22-15(21(25)29-20)10-13-8-9-17(18(11-13)26-2)28-12-19(23)24/h4-11H,3,12H2,1-2H3,(H,23,24)/b15-10-
InChIKeyFEWRFTVJINLFQU-GDNBJRDFSA-N
XLogP2.90
TPSA103.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 2865589
(4Z)-2-(2-ethoxyphenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 7779113
ethyl 2-[2-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19668128
(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 9312966
4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 2875047
2-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 9052018
[2-ethoxy-4-[(E)-[2-(2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate
CID 126212043
4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 3369007
(4E)-2-(2-ethoxyphenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2694649
(4Z)-2-(2-ethoxyphenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 7963704
(4Z)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 9312987
(4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 6066763

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid (CID 9052142) is 2-[4-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid is CCOc1ccccc1C1=N/C(=C\c2ccc(OCC(=O)O)c(OC)c2)C(=O)O1.
What is the InChIKey of 2-[4-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is FEWRFTVJINLFQU-GDNBJRDFSA-N. The full InChI is InChI=1S/C21H19NO7/c1-3-27-16-7-5-4-6-14(16)20-22-15(21(25)29-20)10-13-8-9-17(18(11-13)26-2)28-12-19(23)24/h4-11H,3,12H2,1-2H3,(H,23,24)/b15-10-.
What are the key properties of 2-[4-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
2-[4-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 397.38 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 9052142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).