[2-ethoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate

C26H20ClNO6 — CID 2299585

IUPAC[2-ethoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCCOc1cc(/C=C2\N=C(c3cccc(OC)c3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H20ClNO6/c1-3-32-23-14-16(7-12-22(23)33-25(29)17-8-10-19(27)11-9-17)13-21-26(30)34-24(28-21)18-5-4-6-20(15-18)31-2/h4-15H,3H2,1-2H3/b21-13-
InChIKeyRCBIQIYIMAETKE-BKUYFWCQSA-N
MW477.90 g/mol
LogP5.31
Rot. Bonds7

About [2-ethoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate

[2-ethoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 2299585) has the molecular formula C26H20ClNO6 and a molecular weight of 477.90 g/mol. Its IUPAC name is [2-ethoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID2299585
Molecular FormulaC26H20ClNO6
Molecular Weight477.90 g/mol
Exact Mass477.10
IUPAC Name[2-ethoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCCOc1cc(/C=C2\N=C(c3cccc(OC)c3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H20ClNO6/c1-3-32-23-14-16(7-12-22(23)33-25(29)17-8-10-19(27)11-9-17)13-21-26(30)34-24(28-21)18-5-4-6-20(15-18)31-2/h4-15H,3H2,1-2H3/b21-13-
InChIKeyRCBIQIYIMAETKE-BKUYFWCQSA-N
XLogP5.31
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.90
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 126196876
4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 2931106
[2-ethoxy-4-[(E)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methoxybenzoate
CID 6174089
[2-ethoxy-4-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methoxybenzoate
CID 4993000
[4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate
CID 4219950
(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 1129606
[2-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methoxybenzoate
CID 4207172
[2-ethoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 78414617
[2-ethoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate
CID 78414625
[2-methoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 2299759
[4-[(E)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6143304
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 2687411

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [2-ethoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate (CID 2299585) is [2-ethoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-ethoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [2-ethoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate is CCOc1cc(/C=C2\N=C(c3cccc(OC)c3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-ethoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is RCBIQIYIMAETKE-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H20ClNO6/c1-3-32-23-14-16(7-12-22(23)33-25(29)17-8-10-19(27)11-9-17)13-21-26(30)34-24(28-21)18-5-4-6-20(15-18)31-2/h4-15H,3H2,1-2H3/b21-13-.
What are the key properties of [2-ethoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate?
[2-ethoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 477.90 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 2299585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).